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/P1_2-41e3cc54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1_2-41e3cc54/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1_2-41e3cc54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1_2-41e3cc54/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1_2-41e3cc54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1_2-41e3cc54/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1_2-41e3cc54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1_2-41e3cc54/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1_2-41e3cc54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1_2-41e3cc54/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1_2-41e3cc54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1_2-41e3cc54/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1_2-41e3cc54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1_2-41e3cc54/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1_2-41e3cc54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1_2-41e3cc54/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1_2-41e3cc54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1_2-41e3cc54/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/P1_2-41e3cc54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1_2-41e3cc54/inputs/seq.fa: 1 curr_seq: _GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCAGAAGUAGUUCAGCGGUAGAAUACAACCUUGCCAAGGUUGGGGUCGCGGGUUCGAAUCCCGUCUUCUGCUCCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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: -295.212557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -295.212557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -295.212557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -295.212557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 1 Temperature: 1.100000 Total energy: -295.212557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -295.212557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -295.212557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -295.212557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -295.212557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -295.212557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.212557 (E_RNA) where: Base-Base interactions energy: -3.016 where: short stacking energy: -3.016 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -413.298459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.298459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.298459 (E_RNA) where: Base-Base interactions energy: -177.150 where: short stacking energy: -176.187 Base-Backbone interact. energy: -0.311 local terms energy: -235.837529 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -57.148 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -416.724089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.724089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.724089 (E_RNA) where: Base-Base interactions energy: -202.171 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.432 local terms energy: -214.121297 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -42.619 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -434.242392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.242392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.242392 (E_RNA) where: Base-Base interactions energy: -214.823 where: short stacking energy: -139.367 Base-Backbone interact. energy: -1.325 local terms energy: -218.095107 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -37.453 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -351.959391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.959391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.959391 (E_RNA) where: Base-Base interactions energy: -150.383 where: short stacking energy: -138.899 Base-Backbone interact. energy: -0.450 local terms energy: -201.126403 where: bonds (distance) C4'-P energy: -49.430 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -30.525 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: 2 Temperature: 1.100000 Total energy: -326.024595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.024595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.024595 (E_RNA) where: Base-Base interactions energy: -140.700 where: short stacking energy: -119.468 Base-Backbone interact. energy: -0.481 local terms energy: -184.843754 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -18.805 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -301.454877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.454877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.454877 (E_RNA) where: Base-Base interactions energy: -148.294 where: short stacking energy: -105.693 Base-Backbone interact. energy: -0.228 local terms energy: -152.932915 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -12.209 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -296.307703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.307703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.307703 (E_RNA) where: Base-Base interactions energy: -4.516 where: short stacking energy: -4.516 Base-Backbone interact. energy: -0.000 local terms energy: -291.791190 where: bonds (distance) C4'-P energy: -72.752 bonds (distance) P-C4' energy: -67.987 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -62.953 tors. eta vs tors. theta energy: -33.329 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -296.307703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.307703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.307703 (E_RNA) where: Base-Base interactions energy: -4.516 where: short stacking energy: -4.516 Base-Backbone interact. energy: -0.000 local terms energy: -291.791190 where: bonds (distance) C4'-P energy: -72.752 bonds (distance) P-C4' energy: -67.987 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -62.953 tors. eta vs tors. theta energy: -33.329 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -294.462243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.462243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.462243 (E_RNA) where: Base-Base interactions energy: -5.807 where: short stacking energy: -5.807 Base-Backbone interact. energy: -0.000 local terms energy: -288.655317 where: bonds (distance) C4'-P energy: -72.281 bonds (distance) P-C4' energy: -65.961 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -62.442 tors. eta vs tors. theta energy: -33.131 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -294.462085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.462085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.462085 (E_RNA) where: Base-Base interactions energy: -5.807 where: short stacking energy: -5.807 Base-Backbone interact. energy: -0.000 local terms energy: -288.655317 where: bonds (distance) C4'-P energy: -72.281 bonds (distance) P-C4' energy: -65.961 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -62.442 tors. eta vs tors. theta energy: -33.131 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -480.522671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.522671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.522671 (E_RNA) where: Base-Base interactions energy: -252.756 where: short stacking energy: -191.040 Base-Backbone interact. energy: -1.051 local terms energy: -226.715701 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -538.885431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.885431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.885431 (E_RNA) where: Base-Base interactions energy: -319.850 where: short stacking energy: -182.654 Base-Backbone interact. energy: -1.041 local terms energy: -217.994493 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -38.310 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -418.754166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.754166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.754166 (E_RNA) where: Base-Base interactions energy: -207.657 where: short stacking energy: -158.365 Base-Backbone interact. energy: 1.972 local terms energy: -213.069261 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -31.730 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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -446.269597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.269597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.269597 (E_RNA) where: Base-Base interactions energy: -253.924 where: short stacking energy: -146.805 Base-Backbone interact. energy: 1.313 local terms energy: -193.659450 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -31.883 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: 3 Temperature: 1.100000 Total energy: -412.913073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.913073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.913073 (E_RNA) where: Base-Base interactions energy: -227.733 where: short stacking energy: -127.541 Base-Backbone interact. energy: 1.588 local terms energy: -186.767944 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -24.090 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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -318.782385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.782385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.782385 (E_RNA) where: Base-Base interactions energy: -146.999 where: short stacking energy: -117.834 Base-Backbone interact. energy: -0.753 local terms energy: -171.030355 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -24.473 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -266.609915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.609915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.609915 (E_RNA) where: Base-Base interactions energy: -112.988 where: short stacking energy: -99.529 Base-Backbone interact. energy: -0.217 local terms energy: -153.405316 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -4.088 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -258.057383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.057383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.057383 (E_RNA) where: Base-Base interactions energy: -83.725 where: short stacking energy: -76.020 Base-Backbone interact. energy: -1.702 local terms energy: -172.630503 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -9.533 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -224.847807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.847807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.847807 (E_RNA) where: Base-Base interactions energy: -103.909 where: short stacking energy: -77.756 Base-Backbone interact. energy: -1.200 local terms energy: -119.739241 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: 0.284 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -228.385456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.385456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.385456 (E_RNA) where: Base-Base interactions energy: -106.772 where: short stacking energy: -58.092 Base-Backbone interact. energy: -0.928 local terms energy: -120.685361 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: 9.879 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -565.056867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.056867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.056867 (E_RNA) where: Base-Base interactions energy: -331.009 where: short stacking energy: -186.643 Base-Backbone interact. energy: -1.111 local terms energy: -232.936935 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -460.995038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.995038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.995038 (E_RNA) where: Base-Base interactions energy: -238.430 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.345 local terms energy: -222.220195 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -39.736 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -51.419 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: 4 Temperature: 1.000000 Total energy: -560.615210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.615210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.615210 (E_RNA) where: Base-Base interactions energy: -354.867 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.561 local terms energy: -205.187192 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -38.033 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -449.860861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.860861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.860861 (E_RNA) where: Base-Base interactions energy: -250.103 where: short stacking energy: -155.689 Base-Backbone interact. energy: -2.038 local terms energy: -197.719404 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -33.061 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: 4 Temperature: 1.100000 Total energy: -435.526959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.526959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.526959 (E_RNA) where: Base-Base interactions energy: -256.616 where: short stacking energy: -150.742 Base-Backbone interact. energy: -0.614 local terms energy: -178.296343 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -30.346 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: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -337.282606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.282606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.282606 (E_RNA) where: Base-Base interactions energy: -172.683 where: short stacking energy: -101.881 Base-Backbone interact. energy: -0.702 local terms energy: -163.897104 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -15.031 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: 4 Temperature: 1.200000 Total energy: -271.541900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.541900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.541900 (E_RNA) where: Base-Base interactions energy: -115.101 where: short stacking energy: -89.285 Base-Backbone interact. energy: 1.924 local terms energy: -158.364930 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -4.855 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: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -262.256496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.256496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.256496 (E_RNA) where: Base-Base interactions energy: -121.710 where: short stacking energy: -95.155 Base-Backbone interact. energy: -0.076 local terms energy: -140.471015 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -8.481 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -293.460697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.460697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.460697 (E_RNA) where: Base-Base interactions energy: -138.781 where: short stacking energy: -77.400 Base-Backbone interact. energy: -0.445 local terms energy: -154.234794 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -9.777 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -207.863818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.863818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.863818 (E_RNA) where: Base-Base interactions energy: -95.913 where: short stacking energy: -81.297 Base-Backbone interact. energy: 2.815 local terms energy: -114.765816 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: 2.092 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: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -610.420376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.420376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.420376 (E_RNA) where: Base-Base interactions energy: -392.200 where: short stacking energy: -182.598 Base-Backbone interact. energy: -1.102 local terms energy: -217.118360 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -635.449541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.449541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.449541 (E_RNA) where: Base-Base interactions energy: -418.947 where: short stacking energy: -190.013 Base-Backbone interact. energy: -0.776 local terms energy: -215.726906 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -41.392 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -497.517172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.517172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.517172 (E_RNA) where: Base-Base interactions energy: -291.549 where: short stacking energy: -157.210 Base-Backbone interact. energy: -1.153 local terms energy: -204.814368 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -35.481 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: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -472.955042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.955042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.955042 (E_RNA) where: Base-Base interactions energy: -276.255 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.610 local terms energy: -196.090148 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -39.243 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: 5 Temperature: 1.100000 Total energy: -464.047773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.047773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.047773 (E_RNA) where: Base-Base interactions energy: -284.116 where: short stacking energy: -141.506 Base-Backbone interact. energy: 3.108 local terms energy: -183.040128 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -18.286 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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -400.403090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.403090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.403090 (E_RNA) where: Base-Base interactions energy: -200.944 where: short stacking energy: -108.752 Base-Backbone interact. energy: -0.673 local terms energy: -198.785642 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -28.878 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: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -345.343019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.343019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.343019 (E_RNA) where: Base-Base interactions energy: -185.734 where: short stacking energy: -112.691 Base-Backbone interact. energy: 0.299 local terms energy: -159.908671 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -25.338 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: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -241.739350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.739350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.739350 (E_RNA) where: Base-Base interactions energy: -106.000 where: short stacking energy: -87.366 Base-Backbone interact. energy: -2.009 local terms energy: -133.729618 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: 0.813 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -270.301962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.301962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.301962 (E_RNA) where: Base-Base interactions energy: -132.860 where: short stacking energy: -79.663 Base-Backbone interact. energy: 1.072 local terms energy: -138.513465 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -1.455 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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -229.043988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.043988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.043988 (E_RNA) where: Base-Base interactions energy: -94.761 where: short stacking energy: -66.506 Base-Backbone interact. energy: -0.757 local terms energy: -133.526515 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: 4.046 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: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -663.725948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.725948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.725948 (E_RNA) where: Base-Base interactions energy: -437.168 where: short stacking energy: -209.965 Base-Backbone interact. energy: -0.117 local terms energy: -226.441524 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -638.082850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.082850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.082850 (E_RNA) where: Base-Base interactions energy: -415.206 where: short stacking energy: -189.617 Base-Backbone interact. energy: -0.766 local terms energy: -222.110841 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -43.016 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: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -567.928070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.928070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.928070 (E_RNA) where: Base-Base interactions energy: -345.396 where: short stacking energy: -164.801 Base-Backbone interact. energy: -3.625 local terms energy: -218.906411 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -38.027 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -456.050835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.050835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.050835 (E_RNA) where: Base-Base interactions energy: -248.490 where: short stacking energy: -152.096 Base-Backbone interact. energy: -1.547 local terms energy: -206.013701 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -40.214 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: 6 Temperature: 1.100000 Total energy: -489.315836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.315836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.315836 (E_RNA) where: Base-Base interactions energy: -287.873 where: short stacking energy: -146.601 Base-Backbone interact. energy: -1.009 local terms energy: -200.433945 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -30.284 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: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -455.205766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.205766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.205766 (E_RNA) where: Base-Base interactions energy: -275.332 where: short stacking energy: -140.828 Base-Backbone interact. energy: -2.892 local terms energy: -176.981944 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -26.241 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: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -289.987607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.987607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.987607 (E_RNA) where: Base-Base interactions energy: -119.767 where: short stacking energy: -87.134 Base-Backbone interact. energy: -1.335 local terms energy: -168.885727 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -13.312 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: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -342.241589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.241589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.241589 (E_RNA) where: Base-Base interactions energy: -205.863 where: short stacking energy: -86.778 Base-Backbone interact. energy: -1.177 local terms energy: -135.201358 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -0.534 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: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -245.410276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.410276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.410276 (E_RNA) where: Base-Base interactions energy: -129.701 where: short stacking energy: -91.929 Base-Backbone interact. energy: 0.121 local terms energy: -115.830477 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -5.012 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -227.477177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.477177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.477177 (E_RNA) where: Base-Base interactions energy: -94.903 where: short stacking energy: -68.511 Base-Backbone interact. energy: 3.026 local terms energy: -135.600433 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: 1.928 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: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -687.918317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.918317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.918317 (E_RNA) where: Base-Base interactions energy: -457.418 where: short stacking energy: -212.220 Base-Backbone interact. energy: -1.559 local terms energy: -228.941161 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -52.171 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -59.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -634.078984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.078984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.078984 (E_RNA) where: Base-Base interactions energy: -411.198 where: short stacking energy: -185.205 Base-Backbone interact. energy: -1.220 local terms energy: -221.660648 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -48.972 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -577.553016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.553016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.553016 (E_RNA) where: Base-Base interactions energy: -360.149 where: short stacking energy: -189.122 Base-Backbone interact. energy: -0.987 local terms energy: -216.417485 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -37.144 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: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -529.355696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.355696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.355696 (E_RNA) where: Base-Base interactions energy: -327.169 where: short stacking energy: -167.658 Base-Backbone interact. energy: -1.739 local terms energy: -200.448017 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -39.646 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -413.414993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.414993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.414993 (E_RNA) where: Base-Base interactions energy: -228.560 where: short stacking energy: -140.877 Base-Backbone interact. energy: -0.890 local terms energy: -183.964485 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -25.535 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: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -489.357726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.357726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.357726 (E_RNA) where: Base-Base interactions energy: -294.032 where: short stacking energy: -139.379 Base-Backbone interact. energy: -0.971 local terms energy: -194.354479 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -22.903 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: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -301.053070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.053070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.053070 (E_RNA) where: Base-Base interactions energy: -126.775 where: short stacking energy: -86.593 Base-Backbone interact. energy: -0.734 local terms energy: -173.543979 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -5.657 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: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -353.017678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.017678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.017678 (E_RNA) where: Base-Base interactions energy: -188.218 where: short stacking energy: -111.918 Base-Backbone interact. energy: -1.504 local terms energy: -163.295217 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -13.526 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: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -238.024309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.024309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.024309 (E_RNA) where: Base-Base interactions energy: -95.127 where: short stacking energy: -57.920 Base-Backbone interact. energy: -2.318 local terms energy: -140.579346 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -0.255 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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -228.975264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.975264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.975264 (E_RNA) where: Base-Base interactions energy: -79.913 where: short stacking energy: -66.444 Base-Backbone interact. energy: -0.613 local terms energy: -148.449908 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -4.966 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: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -694.932905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.932905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.932905 (E_RNA) where: Base-Base interactions energy: -468.705 where: short stacking energy: -214.500 Base-Backbone interact. energy: -0.370 local terms energy: -225.858040 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -53.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -603.712824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.712824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.712824 (E_RNA) where: Base-Base interactions energy: -364.463 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.410 local terms energy: -238.838979 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -39.408 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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -575.861312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.861312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.861312 (E_RNA) where: Base-Base interactions energy: -367.916 where: short stacking energy: -173.279 Base-Backbone interact. energy: -2.778 local terms energy: -205.166962 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -36.373 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: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -528.877274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.877274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.877274 (E_RNA) where: Base-Base interactions energy: -325.718 where: short stacking energy: -167.965 Base-Backbone interact. energy: 1.463 local terms energy: -204.622688 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -35.873 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: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -538.242307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.242307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.242307 (E_RNA) where: Base-Base interactions energy: -330.229 where: short stacking energy: -164.064 Base-Backbone interact. energy: -1.501 local terms energy: -206.512446 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -40.266 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -352.280713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.280713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.280713 (E_RNA) where: Base-Base interactions energy: -178.002 where: short stacking energy: -111.326 Base-Backbone interact. energy: -1.527 local terms energy: -172.751527 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -17.318 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: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -411.561903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.561903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.561903 (E_RNA) where: Base-Base interactions energy: -231.166 where: short stacking energy: -122.106 Base-Backbone interact. energy: -0.547 local terms energy: -179.849587 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -16.060 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: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -295.456052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.456052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.456052 (E_RNA) where: Base-Base interactions energy: -148.642 where: short stacking energy: -81.158 Base-Backbone interact. energy: 2.014 local terms energy: -148.827824 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -1.162 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -252.741949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.741949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.741949 (E_RNA) where: Base-Base interactions energy: -116.748 where: short stacking energy: -64.218 Base-Backbone interact. energy: 0.926 local terms energy: -136.920701 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -0.463 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: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -217.242549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.242549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.242549 (E_RNA) where: Base-Base interactions energy: -74.547 where: short stacking energy: -62.877 Base-Backbone interact. energy: -2.717 local terms energy: -139.978474 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -2.456 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: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -707.485444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.485444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.485444 (E_RNA) where: Base-Base interactions energy: -462.218 where: short stacking energy: -214.817 Base-Backbone interact. energy: -0.417 local terms energy: -244.850009 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -62.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -631.670271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.670271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.670271 (E_RNA) where: Base-Base interactions energy: -415.217 where: short stacking energy: -188.827 Base-Backbone interact. energy: -1.278 local terms energy: -215.175552 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -46.588 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -621.363542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.363542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.363542 (E_RNA) where: Base-Base interactions energy: -415.914 where: short stacking energy: -178.547 Base-Backbone interact. energy: 1.302 local terms energy: -206.751726 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -41.778 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: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -544.056032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.056032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.056032 (E_RNA) where: Base-Base interactions energy: -349.266 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.463 local terms energy: -194.327408 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -33.376 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: 8 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -579.592629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.592629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.592629 (E_RNA) where: Base-Base interactions energy: -369.219 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.343 local terms energy: -210.030717 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -49.248 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: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -510.672434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.672434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.672434 (E_RNA) where: Base-Base interactions energy: -318.547 where: short stacking energy: -167.408 Base-Backbone interact. energy: -1.502 local terms energy: -190.623262 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -38.647 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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -340.672792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.672792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.672792 (E_RNA) where: Base-Base interactions energy: -169.923 where: short stacking energy: -104.121 Base-Backbone interact. energy: -1.561 local terms energy: -169.188482 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -17.412 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: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -317.347688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.347688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.347688 (E_RNA) where: Base-Base interactions energy: -149.311 where: short stacking energy: -88.203 Base-Backbone interact. energy: -0.874 local terms energy: -167.162644 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -9.906 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: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -262.349039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.349039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.349039 (E_RNA) where: Base-Base interactions energy: -123.815 where: short stacking energy: -63.011 Base-Backbone interact. energy: 2.252 local terms energy: -140.786835 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: 7.146 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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -203.527720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.527720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.527720 (E_RNA) where: Base-Base interactions energy: -83.592 where: short stacking energy: -75.357 Base-Backbone interact. energy: 0.085 local terms energy: -120.020933 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -43.603 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: 8.548 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: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -706.293710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.293710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.293710 (E_RNA) where: Base-Base interactions energy: -461.617 where: short stacking energy: -206.466 Base-Backbone interact. energy: -1.786 local terms energy: -242.890975 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -58.692 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -660.217246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.217246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.217246 (E_RNA) where: Base-Base interactions energy: -444.287 where: short stacking energy: -195.866 Base-Backbone interact. energy: -2.943 local terms energy: -212.987073 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -39.430 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: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -605.125745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.125745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.125745 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -180.611 Base-Backbone interact. energy: -2.656 local terms energy: -198.448843 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -33.498 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: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -559.981793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.981793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.981793 (E_RNA) where: Base-Base interactions energy: -370.939 where: short stacking energy: -152.277 Base-Backbone interact. energy: -1.608 local terms energy: -187.434721 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -30.663 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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -565.152994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.152994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.152994 (E_RNA) where: Base-Base interactions energy: -356.056 where: short stacking energy: -179.746 Base-Backbone interact. energy: -0.249 local terms energy: -208.847829 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -46.946 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -46.449 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: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -527.610603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.610603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.610603 (E_RNA) where: Base-Base interactions energy: -345.444 where: short stacking energy: -154.867 Base-Backbone interact. energy: -2.277 local terms energy: -179.889853 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -31.446 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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -394.935308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.935308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.935308 (E_RNA) where: Base-Base interactions energy: -226.302 where: short stacking energy: -131.559 Base-Backbone interact. energy: 1.199 local terms energy: -169.832329 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -15.768 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: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -259.683560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.683560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.683560 (E_RNA) where: Base-Base interactions energy: -119.759 where: short stacking energy: -69.081 Base-Backbone interact. energy: 0.052 local terms energy: -139.976726 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -7.014 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: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -253.594080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.594080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.594080 (E_RNA) where: Base-Base interactions energy: -97.648 where: short stacking energy: -67.000 Base-Backbone interact. energy: 1.649 local terms energy: -157.595118 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: 2.760 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: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -238.222240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.222240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.222240 (E_RNA) where: Base-Base interactions energy: -103.818 where: short stacking energy: -71.196 Base-Backbone interact. energy: -0.790 local terms energy: -133.614166 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: 4.368 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: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -696.932279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.932279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.932279 (E_RNA) where: Base-Base interactions energy: -451.441 where: short stacking energy: -201.965 Base-Backbone interact. energy: -0.565 local terms energy: -244.926008 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -57.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -625.649930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.649930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.649930 (E_RNA) where: Base-Base interactions energy: -406.066 where: short stacking energy: -179.508 Base-Backbone interact. energy: -2.360 local terms energy: -217.224459 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -39.636 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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -576.138959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.138959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.138959 (E_RNA) where: Base-Base interactions energy: -366.672 where: short stacking energy: -168.068 Base-Backbone interact. energy: -1.204 local terms energy: -208.263396 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -39.943 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: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -609.007395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.007395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.007395 (E_RNA) where: Base-Base interactions energy: -394.158 where: short stacking energy: -161.115 Base-Backbone interact. energy: -1.838 local terms energy: -213.010922 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -35.277 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: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -558.213503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.213503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.213503 (E_RNA) where: Base-Base interactions energy: -349.824 where: short stacking energy: -173.459 Base-Backbone interact. energy: 0.242 local terms energy: -208.631455 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -37.267 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: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -523.577823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.577823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.577823 (E_RNA) where: Base-Base interactions energy: -331.408 where: short stacking energy: -145.763 Base-Backbone interact. energy: 0.302 local terms energy: -192.471419 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -31.787 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: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -468.418791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.418791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.418791 (E_RNA) where: Base-Base interactions energy: -297.573 where: short stacking energy: -132.461 Base-Backbone interact. energy: -0.630 local terms energy: -170.215843 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -22.406 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: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -270.970322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.970322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.970322 (E_RNA) where: Base-Base interactions energy: -104.165 where: short stacking energy: -97.377 Base-Backbone interact. energy: -1.908 local terms energy: -164.897077 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -17.584 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: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -238.506181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.506181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.506181 (E_RNA) where: Base-Base interactions energy: -98.884 where: short stacking energy: -71.012 Base-Backbone interact. energy: -0.826 local terms energy: -138.795609 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: 0.429 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -210.915940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.915940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.915940 (E_RNA) where: Base-Base interactions energy: -88.448 where: short stacking energy: -62.502 Base-Backbone interact. energy: 0.535 local terms energy: -123.003192 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: 8.668 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: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -703.481884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.481884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.481884 (E_RNA) where: Base-Base interactions energy: -476.408 where: short stacking energy: -212.709 Base-Backbone interact. energy: 0.061 local terms energy: -227.135284 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -58.892 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: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -635.049091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.049091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.049091 (E_RNA) where: Base-Base interactions energy: -416.047 where: short stacking energy: -185.962 Base-Backbone interact. energy: 2.691 local terms energy: -221.693121 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -47.559 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: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -630.017577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.017577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.017577 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -195.183 Base-Backbone interact. energy: 3.993 local terms energy: -215.225772 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -44.604 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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -606.540475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.540475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.540475 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -182.116 Base-Backbone interact. energy: -0.983 local terms energy: -197.845346 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -42.471 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: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -558.976870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.976870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.976870 (E_RNA) where: Base-Base interactions energy: -361.060 where: short stacking energy: -174.297 Base-Backbone interact. energy: 1.290 local terms energy: -199.207286 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -38.086 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: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -505.399216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.399216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.399216 (E_RNA) where: Base-Base interactions energy: -323.631 where: short stacking energy: -158.919 Base-Backbone interact. energy: 0.277 local terms energy: -182.045091 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -30.822 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: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -487.022728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.022728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.022728 (E_RNA) where: Base-Base interactions energy: -308.922 where: short stacking energy: -140.024 Base-Backbone interact. energy: -0.506 local terms energy: -177.594278 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -10.794 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: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -271.313793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.313793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.313793 (E_RNA) where: Base-Base interactions energy: -120.554 where: short stacking energy: -84.064 Base-Backbone interact. energy: 3.796 local terms energy: -154.555905 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -2.971 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: 9, replica: 1 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -231.292709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.292709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.292709 (E_RNA) where: Base-Base interactions energy: -82.982 where: short stacking energy: -66.086 Base-Backbone interact. energy: -1.270 local terms energy: -147.040864 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: 1.602 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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -231.424985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.424985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.424985 (E_RNA) where: Base-Base interactions energy: -92.298 where: short stacking energy: -81.773 Base-Backbone interact. energy: 0.195 local terms energy: -139.322016 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -53.485 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: 3.412 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: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -708.811819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.811819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.811819 (E_RNA) where: Base-Base interactions energy: -461.044 where: short stacking energy: -217.842 Base-Backbone interact. energy: -1.532 local terms energy: -246.235842 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -59.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -677.810860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.810860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.810860 (E_RNA) where: Base-Base interactions energy: -461.863 where: short stacking energy: -203.468 Base-Backbone interact. energy: 0.232 local terms energy: -216.180149 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -46.072 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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -637.068478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.068478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.068478 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -170.532 Base-Backbone interact. energy: -3.474 local terms energy: -220.259420 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -38.548 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: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -595.578037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.578037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.578037 (E_RNA) where: Base-Base interactions energy: -407.152 where: short stacking energy: -180.462 Base-Backbone interact. energy: 0.654 local terms energy: -189.080710 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -41.798 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: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -544.230410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.230410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.230410 (E_RNA) where: Base-Base interactions energy: -340.027 where: short stacking energy: -169.941 Base-Backbone interact. energy: -1.193 local terms energy: -203.011043 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -48.025 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -41.770 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: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -529.417942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.417942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.417942 (E_RNA) where: Base-Base interactions energy: -327.155 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.903 local terms energy: -201.359093 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -34.928 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: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -498.576846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.576846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.576846 (E_RNA) where: Base-Base interactions energy: -306.778 where: short stacking energy: -149.848 Base-Backbone interact. energy: 1.436 local terms energy: -193.235364 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -35.743 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: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -350.451376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.451376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.451376 (E_RNA) where: Base-Base interactions energy: -193.889 where: short stacking energy: -115.154 Base-Backbone interact. energy: -0.546 local terms energy: -156.015633 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -18.286 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: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -365.992197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.992197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.992197 (E_RNA) where: Base-Base interactions energy: -211.513 where: short stacking energy: -90.832 Base-Backbone interact. energy: -2.432 local terms energy: -152.047222 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -10.465 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: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -246.158886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.158886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.158886 (E_RNA) where: Base-Base interactions energy: -99.081 where: short stacking energy: -58.485 Base-Backbone interact. energy: 2.422 local terms energy: -149.500327 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: 4.400 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: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -704.515400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.515400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.515400 (E_RNA) where: Base-Base interactions energy: -468.884 where: short stacking energy: -209.776 Base-Backbone interact. energy: -1.707 local terms energy: -233.925238 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -670.240796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.240796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.240796 (E_RNA) where: Base-Base interactions energy: -460.998 where: short stacking energy: -186.286 Base-Backbone interact. energy: 3.046 local terms energy: -212.288804 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -48.684 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -644.760839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.760839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.760839 (E_RNA) where: Base-Base interactions energy: -420.867 where: short stacking energy: -179.901 Base-Backbone interact. energy: -0.914 local terms energy: -222.979855 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -42.278 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -640.091541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.091541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.091541 (E_RNA) where: Base-Base interactions energy: -435.694 where: short stacking energy: -178.787 Base-Backbone interact. energy: -1.657 local terms energy: -202.741160 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -47.389 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: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -569.543380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.543380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.543380 (E_RNA) where: Base-Base interactions energy: -345.351 where: short stacking energy: -172.089 Base-Backbone interact. energy: -0.902 local terms energy: -223.289945 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -45.313 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: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -579.769458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.769458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.769458 (E_RNA) where: Base-Base interactions energy: -379.684 where: short stacking energy: -173.559 Base-Backbone interact. energy: -0.504 local terms energy: -199.582238 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -42.022 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: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -527.883773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.883773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.883773 (E_RNA) where: Base-Base interactions energy: -330.242 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.706 local terms energy: -196.936363 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -33.563 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: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -369.738118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.738118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.738118 (E_RNA) where: Base-Base interactions energy: -194.647 where: short stacking energy: -86.693 Base-Backbone interact. energy: 0.750 local terms energy: -175.841395 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -10.045 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: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -356.301351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.301351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.301351 (E_RNA) where: Base-Base interactions energy: -211.700 where: short stacking energy: -104.270 Base-Backbone interact. energy: -0.283 local terms energy: -144.318209 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -14.505 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: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -237.825343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.825343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.825343 (E_RNA) where: Base-Base interactions energy: -91.457 where: short stacking energy: -77.416 Base-Backbone interact. energy: 0.430 local terms energy: -146.798412 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -0.152 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: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -718.929862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.929862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.929862 (E_RNA) where: Base-Base interactions energy: -469.858 where: short stacking energy: -219.712 Base-Backbone interact. energy: -3.370 local terms energy: -245.701469 where: bonds (distance) C4'-P energy: -49.259 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -60.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -674.704786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.704786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.704786 (E_RNA) where: Base-Base interactions energy: -455.793 where: short stacking energy: -194.733 Base-Backbone interact. energy: -0.788 local terms energy: -218.123225 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -49.056 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -649.594497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.594497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.594497 (E_RNA) where: Base-Base interactions energy: -437.862 where: short stacking energy: -204.677 Base-Backbone interact. energy: -0.851 local terms energy: -210.882158 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -45.367 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: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -626.567171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.567171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.567171 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -183.152 Base-Backbone interact. energy: -2.426 local terms energy: -199.160851 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -47.252 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: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -564.511480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.511480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.511480 (E_RNA) where: Base-Base interactions energy: -355.983 where: short stacking energy: -163.042 Base-Backbone interact. energy: 1.077 local terms energy: -209.605268 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -38.002 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: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -573.509477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.509477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.509477 (E_RNA) where: Base-Base interactions energy: -376.016 where: short stacking energy: -181.200 Base-Backbone interact. energy: 1.366 local terms energy: -198.859500 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -43.902 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: 15 Temperature: 1.200000 Total energy: -560.373406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.373406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.373406 (E_RNA) where: Base-Base interactions energy: -375.985 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.354 local terms energy: -184.034326 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -42.857 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: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -358.263447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.263447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.263447 (E_RNA) where: Base-Base interactions energy: -181.739 where: short stacking energy: -112.568 Base-Backbone interact. energy: 0.110 local terms energy: -176.634531 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -21.959 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: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -302.867938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.867938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.867938 (E_RNA) where: Base-Base interactions energy: -172.948 where: short stacking energy: -94.578 Base-Backbone interact. energy: 0.578 local terms energy: -130.497998 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -6.850 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: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -243.577121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.577121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.577121 (E_RNA) where: Base-Base interactions energy: -114.090 where: short stacking energy: -68.828 Base-Backbone interact. energy: 2.216 local terms energy: -131.703377 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: 13.779 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: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -713.667793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.667793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.667793 (E_RNA) where: Base-Base interactions energy: -465.027 where: short stacking energy: -207.096 Base-Backbone interact. energy: -0.750 local terms energy: -247.890858 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -57.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -680.404526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.404526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.404526 (E_RNA) where: Base-Base interactions energy: -450.996 where: short stacking energy: -196.810 Base-Backbone interact. energy: -0.399 local terms energy: -229.009206 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -49.852 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -662.924391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.924391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.924391 (E_RNA) where: Base-Base interactions energy: -424.003 where: short stacking energy: -187.829 Base-Backbone interact. energy: -1.575 local terms energy: -237.346015 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -48.914 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: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -633.076820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.076820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.076820 (E_RNA) where: Base-Base interactions energy: -411.996 where: short stacking energy: -170.346 Base-Backbone interact. energy: -2.118 local terms energy: -218.962919 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -42.401 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: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -592.932707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.932707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932707 (E_RNA) where: Base-Base interactions energy: -395.389 where: short stacking energy: -191.158 Base-Backbone interact. energy: 2.134 local terms energy: -199.677541 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -47.291 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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -552.503584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.503584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.503584 (E_RNA) where: Base-Base interactions energy: -359.540 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.679 local terms energy: -192.284645 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -32.910 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: 16 Temperature: 1.200000 Total energy: -605.616999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.616999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.616999 (E_RNA) where: Base-Base interactions energy: -395.435 where: short stacking energy: -187.139 Base-Backbone interact. energy: -1.005 local terms energy: -209.176974 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -47.460 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: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -365.740958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.740958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.740958 (E_RNA) where: Base-Base interactions energy: -199.645 where: short stacking energy: -121.540 Base-Backbone interact. energy: -0.480 local terms energy: -165.615807 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -22.121 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: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -339.942530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.942530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.942530 (E_RNA) where: Base-Base interactions energy: -177.524 where: short stacking energy: -99.959 Base-Backbone interact. energy: -0.549 local terms energy: -161.869545 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -14.621 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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -238.015185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.015185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.015185 (E_RNA) where: Base-Base interactions energy: -92.346 where: short stacking energy: -80.025 Base-Backbone interact. energy: -0.628 local terms energy: -145.040995 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -13.811 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: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -728.555214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.555214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.555214 (E_RNA) where: Base-Base interactions energy: -486.674 where: short stacking energy: -219.370 Base-Backbone interact. energy: -1.222 local terms energy: -240.659112 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -66.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -643.744481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.744481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.744481 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -179.180 Base-Backbone interact. energy: 0.475 local terms energy: -221.264970 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -47.043 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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -657.322804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.322804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.322804 (E_RNA) where: Base-Base interactions energy: -436.988 where: short stacking energy: -199.279 Base-Backbone interact. energy: 0.526 local terms energy: -220.860103 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -51.806 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: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -621.466251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.466251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.466251 (E_RNA) where: Base-Base interactions energy: -415.025 where: short stacking energy: -191.060 Base-Backbone interact. energy: -1.093 local terms energy: -205.348976 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -45.242 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: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -581.638229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.638229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.638229 (E_RNA) where: Base-Base interactions energy: -390.684 where: short stacking energy: -158.307 Base-Backbone interact. energy: 0.094 local terms energy: -191.048981 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -27.229 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: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -618.106780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.106780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.106780 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -181.228 Base-Backbone interact. energy: -0.168 local terms energy: -212.104611 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -49.294 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: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -540.836486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.836486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.836486 (E_RNA) where: Base-Base interactions energy: -348.239 where: short stacking energy: -171.942 Base-Backbone interact. energy: -1.225 local terms energy: -191.373021 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -35.727 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: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -382.879785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.879785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.879785 (E_RNA) where: Base-Base interactions energy: -213.765 where: short stacking energy: -127.482 Base-Backbone interact. energy: -0.313 local terms energy: -168.802218 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -21.457 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: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -338.834956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.834956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.834956 (E_RNA) where: Base-Base interactions energy: -179.542 where: short stacking energy: -87.784 Base-Backbone interact. energy: -2.337 local terms energy: -156.955904 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -8.216 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: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -218.908391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.908391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.908391 (E_RNA) where: Base-Base interactions energy: -98.231 where: short stacking energy: -80.572 Base-Backbone interact. energy: -0.991 local terms energy: -119.686094 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -3.987 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -721.595400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.595400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.595400 (E_RNA) where: Base-Base interactions energy: -476.841 where: short stacking energy: -228.285 Base-Backbone interact. energy: 0.695 local terms energy: -245.449253 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -54.426 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -60.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -654.447691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.447691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.447691 (E_RNA) where: Base-Base interactions energy: -420.420 where: short stacking energy: -198.411 Base-Backbone interact. energy: -0.637 local terms energy: -233.389916 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -46.560 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: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -676.542622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.542622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.542622 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -206.866 Base-Backbone interact. energy: -1.348 local terms energy: -246.988503 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -54.442 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: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -617.562642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.562642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.562642 (E_RNA) where: Base-Base interactions energy: -409.017 where: short stacking energy: -168.982 Base-Backbone interact. energy: 0.403 local terms energy: -208.949307 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -32.615 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: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -713.080500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.080500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.080500 (E_RNA) where: Base-Base interactions energy: -461.595 where: short stacking energy: -224.003 Base-Backbone interact. energy: 4.743 local terms energy: -256.228694 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -61.706 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: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -648.149764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.149764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.149764 (E_RNA) where: Base-Base interactions energy: -435.749 where: short stacking energy: -194.834 Base-Backbone interact. energy: -0.924 local terms energy: -211.476760 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -47.686 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: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -542.430077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.430077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.430077 (E_RNA) where: Base-Base interactions energy: -361.058 where: short stacking energy: -165.098 Base-Backbone interact. energy: 2.635 local terms energy: -184.006871 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -42.573 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: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -356.042914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.042914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.042914 (E_RNA) where: Base-Base interactions energy: -201.738 where: short stacking energy: -117.471 Base-Backbone interact. energy: -0.813 local terms energy: -153.492085 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -27.397 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -315.338295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.338295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.338295 (E_RNA) where: Base-Base interactions energy: -180.226 where: short stacking energy: -99.084 Base-Backbone interact. energy: -1.308 local terms energy: -133.804236 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -3.783 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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -206.645430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.645430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.645430 (E_RNA) where: Base-Base interactions energy: -75.061 where: short stacking energy: -72.861 Base-Backbone interact. energy: 0.278 local terms energy: -131.862169 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: 9.977 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: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -714.074786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.074786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.074786 (E_RNA) where: Base-Base interactions energy: -468.296 where: short stacking energy: -215.616 Base-Backbone interact. energy: 2.490 local terms energy: -248.268457 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -63.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -706.776185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.776185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.776185 (E_RNA) where: Base-Base interactions energy: -485.716 where: short stacking energy: -208.587 Base-Backbone interact. energy: -0.837 local terms energy: -220.223163 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -47.153 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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -668.148452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.148452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.148452 (E_RNA) where: Base-Base interactions energy: -462.395 where: short stacking energy: -192.974 Base-Backbone interact. energy: -0.357 local terms energy: -205.397089 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -50.517 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: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -710.795480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.795480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.795480 (E_RNA) where: Base-Base interactions energy: -482.682 where: short stacking energy: -213.089 Base-Backbone interact. energy: -1.020 local terms energy: -227.092738 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -61.146 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: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -603.381657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.381657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.381657 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -178.246 Base-Backbone interact. energy: 0.608 local terms energy: -184.495913 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -39.955 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: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -620.012096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.012096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.012096 (E_RNA) where: Base-Base interactions energy: -399.078 where: short stacking energy: -189.651 Base-Backbone interact. energy: -0.651 local terms energy: -220.283353 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -45.617 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: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -562.602591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.602591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.602591 (E_RNA) where: Base-Base interactions energy: -360.246 where: short stacking energy: -182.182 Base-Backbone interact. energy: -0.698 local terms energy: -201.658634 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -41.830 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: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -379.774443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.774443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.774443 (E_RNA) where: Base-Base interactions energy: -216.024 where: short stacking energy: -121.545 Base-Backbone interact. energy: -0.956 local terms energy: -162.794784 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -27.446 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: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -345.099832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.099832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.099832 (E_RNA) where: Base-Base interactions energy: -170.028 where: short stacking energy: -104.369 Base-Backbone interact. energy: 0.125 local terms energy: -175.196400 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -15.760 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: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -232.463209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.463209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.463209 (E_RNA) where: Base-Base interactions energy: -71.648 where: short stacking energy: -70.230 Base-Backbone interact. energy: -0.562 local terms energy: -160.253123 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -4.233 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: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -719.644374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.644374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.644374 (E_RNA) where: Base-Base interactions energy: -473.217 where: short stacking energy: -224.642 Base-Backbone interact. energy: -0.945 local terms energy: -245.482719 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -57.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -717.245724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.245724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.245724 (E_RNA) where: Base-Base interactions energy: -480.446 where: short stacking energy: -198.678 Base-Backbone interact. energy: -1.640 local terms energy: -235.159952 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -38.867 tors. eta vs tors. theta energy: -44.888 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: 20 Temperature: 1.000000 Total energy: -717.489879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.489879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.489879 (E_RNA) where: Base-Base interactions energy: -480.476 where: short stacking energy: -231.649 Base-Backbone interact. energy: -1.276 local terms energy: -235.737461 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -70.879 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: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -662.141099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.141099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.141099 (E_RNA) where: Base-Base interactions energy: -445.523 where: short stacking energy: -190.470 Base-Backbone interact. energy: 0.255 local terms energy: -216.872944 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -47.899 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: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -616.895671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.895671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.895671 (E_RNA) where: Base-Base interactions energy: -414.806 where: short stacking energy: -186.314 Base-Backbone interact. energy: -0.012 local terms energy: -202.077190 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -52.954 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: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -564.792447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.792447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.792447 (E_RNA) where: Base-Base interactions energy: -370.569 where: short stacking energy: -160.723 Base-Backbone interact. energy: -1.063 local terms energy: -193.161024 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -35.460 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: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -574.446478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.446478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.446478 (E_RNA) where: Base-Base interactions energy: -367.446 where: short stacking energy: -179.081 Base-Backbone interact. energy: 0.336 local terms energy: -207.336360 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -52.764 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: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -381.373772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.373772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.373772 (E_RNA) where: Base-Base interactions energy: -204.805 where: short stacking energy: -124.037 Base-Backbone interact. energy: -0.548 local terms energy: -176.020817 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -25.477 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: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -215.772171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.772171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.772171 (E_RNA) where: Base-Base interactions energy: -70.784 where: short stacking energy: -70.285 Base-Backbone interact. energy: -0.166 local terms energy: -144.822231 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -7.893 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: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -323.417846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.417846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.417846 (E_RNA) where: Base-Base interactions energy: -170.383 where: short stacking energy: -89.090 Base-Backbone interact. energy: 0.311 local terms energy: -153.345752 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -20.054 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: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -712.370038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.370038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.370038 (E_RNA) where: Base-Base interactions energy: -456.252 where: short stacking energy: -226.186 Base-Backbone interact. energy: -1.019 local terms energy: -255.098578 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -61.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -770.810539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.810539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.810539 (E_RNA) where: Base-Base interactions energy: -516.434 where: short stacking energy: -233.009 Base-Backbone interact. energy: -0.885 local terms energy: -253.491859 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -68.730 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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -676.430854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.430854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.430854 (E_RNA) where: Base-Base interactions energy: -453.290 where: short stacking energy: -183.731 Base-Backbone interact. energy: -0.189 local terms energy: -222.952090 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -47.436 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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -629.799400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.799400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.799400 (E_RNA) where: Base-Base interactions energy: -426.559 where: short stacking energy: -191.106 Base-Backbone interact. energy: 0.117 local terms energy: -203.358151 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -51.909 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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -606.954504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.954504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.954504 (E_RNA) where: Base-Base interactions energy: -413.872 where: short stacking energy: -170.912 Base-Backbone interact. energy: -1.078 local terms energy: -192.004741 where: bonds (distance) C4'-P energy: -40.055 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -40.237 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: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -575.514054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.514054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.514054 (E_RNA) where: Base-Base interactions energy: -393.978 where: short stacking energy: -177.515 Base-Backbone interact. energy: -0.796 local terms energy: -180.740303 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -37.862 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: 21 Temperature: 1.200000 Total energy: -524.297928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.297928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.297928 (E_RNA) where: Base-Base interactions energy: -339.610 where: short stacking energy: -134.160 Base-Backbone interact. energy: -2.641 local terms energy: -182.046792 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -29.725 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: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -349.418162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.418162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.418162 (E_RNA) where: Base-Base interactions energy: -202.440 where: short stacking energy: -95.475 Base-Backbone interact. energy: -1.089 local terms energy: -145.889520 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -1.342 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: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -230.766188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.766188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.766188 (E_RNA) where: Base-Base interactions energy: -99.988 where: short stacking energy: -91.784 Base-Backbone interact. energy: 0.697 local terms energy: -131.475079 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: 2.819 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: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -357.954078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.954078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.954078 (E_RNA) where: Base-Base interactions energy: -212.760 where: short stacking energy: -115.163 Base-Backbone interact. energy: 2.776 local terms energy: -147.969390 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -17.756 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: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -780.146526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.146526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.146526 (E_RNA) where: Base-Base interactions energy: -530.922 where: short stacking energy: -244.828 Base-Backbone interact. energy: -1.248 local terms energy: -247.976220 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -66.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -712.369497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.369497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.369497 (E_RNA) where: Base-Base interactions energy: -468.285 where: short stacking energy: -229.913 Base-Backbone interact. energy: -0.448 local terms energy: -243.636455 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -63.930 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: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -699.542305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.542305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.542305 (E_RNA) where: Base-Base interactions energy: -471.572 where: short stacking energy: -198.936 Base-Backbone interact. energy: -0.687 local terms energy: -227.283308 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -52.804 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: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -623.705226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.705226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.705226 (E_RNA) where: Base-Base interactions energy: -400.965 where: short stacking energy: -196.881 Base-Backbone interact. energy: -0.282 local terms energy: -222.458438 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -47.416 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: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -620.081193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.081193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.081193 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -196.725 Base-Backbone interact. energy: -1.570 local terms energy: -197.258275 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -48.422 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: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -568.132912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.132912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.132912 (E_RNA) where: Base-Base interactions energy: -393.680 where: short stacking energy: -168.564 Base-Backbone interact. energy: 4.100 local terms energy: -178.553160 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -29.712 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: 22 Temperature: 1.200000 Total energy: -541.641702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.641702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.641702 (E_RNA) where: Base-Base interactions energy: -332.827 where: short stacking energy: -144.212 Base-Backbone interact. energy: -2.876 local terms energy: -205.938582 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -46.023 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: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -322.544765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.544765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.544765 (E_RNA) where: Base-Base interactions energy: -163.416 where: short stacking energy: -88.640 Base-Backbone interact. energy: 1.509 local terms energy: -160.637568 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -7.166 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: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -343.117809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.117809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.117809 (E_RNA) where: Base-Base interactions energy: -195.471 where: short stacking energy: -99.349 Base-Backbone interact. energy: 0.597 local terms energy: -148.243549 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -5.177 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: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -208.385928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.385928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.385928 (E_RNA) where: Base-Base interactions energy: -97.585 where: short stacking energy: -72.453 Base-Backbone interact. energy: -1.430 local terms energy: -109.371357 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: 2.482 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: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -806.751551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.751551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.751551 (E_RNA) where: Base-Base interactions energy: -530.362 where: short stacking energy: -242.696 Base-Backbone interact. energy: -1.104 local terms energy: -275.286163 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -47.098 tors. eta vs tors. theta energy: -76.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -714.099617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.099617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.099617 (E_RNA) where: Base-Base interactions energy: -484.630 where: short stacking energy: -220.642 Base-Backbone interact. energy: -1.185 local terms energy: -228.284982 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -57.924 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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -682.532946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.532946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.532946 (E_RNA) where: Base-Base interactions energy: -457.239 where: short stacking energy: -214.795 Base-Backbone interact. energy: -1.148 local terms energy: -224.145484 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -49.954 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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -709.371247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.371247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.371247 (E_RNA) where: Base-Base interactions energy: -470.468 where: short stacking energy: -217.819 Base-Backbone interact. energy: -0.812 local terms energy: -238.091871 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -63.703 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: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -613.798045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.798045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.798045 (E_RNA) where: Base-Base interactions energy: -408.256 where: short stacking energy: -189.314 Base-Backbone interact. energy: -0.545 local terms energy: -204.996587 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -43.880 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: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -581.224319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.224319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.224319 (E_RNA) where: Base-Base interactions energy: -372.324 where: short stacking energy: -173.781 Base-Backbone interact. energy: -0.844 local terms energy: -208.056193 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -44.530 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: 23 Temperature: 1.200000 Total energy: -517.654387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.654387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.654387 (E_RNA) where: Base-Base interactions energy: -332.273 where: short stacking energy: -148.040 Base-Backbone interact. energy: 1.772 local terms energy: -187.152746 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -25.295 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: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -340.556935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.556935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.556935 (E_RNA) where: Base-Base interactions energy: -199.219 where: short stacking energy: -111.021 Base-Backbone interact. energy: -2.632 local terms energy: -138.706052 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -38.118 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -2.911 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: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -329.247702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.247702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.247702 (E_RNA) where: Base-Base interactions energy: -185.715 where: short stacking energy: -91.107 Base-Backbone interact. energy: 1.697 local terms energy: -145.229111 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -7.837 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: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -239.203425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.203425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.203425 (E_RNA) where: Base-Base interactions energy: -80.812 where: short stacking energy: -77.107 Base-Backbone interact. energy: 0.773 local terms energy: -159.164644 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -12.090 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: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -810.424790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.424790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.424790 (E_RNA) where: Base-Base interactions energy: -539.867 where: short stacking energy: -250.843 Base-Backbone interact. energy: -2.081 local terms energy: -268.477072 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -72.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -717.633063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.633063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.633063 (E_RNA) where: Base-Base interactions energy: -467.802 where: short stacking energy: -226.382 Base-Backbone interact. energy: -1.690 local terms energy: -248.141605 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -63.663 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: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -695.583221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.583221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.583221 (E_RNA) where: Base-Base interactions energy: -479.710 where: short stacking energy: -202.071 Base-Backbone interact. energy: -3.024 local terms energy: -212.849466 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -38.792 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: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -708.640998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.640998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.640998 (E_RNA) where: Base-Base interactions energy: -469.554 where: short stacking energy: -209.153 Base-Backbone interact. energy: -0.346 local terms energy: -238.740848 where: bonds (distance) C4'-P energy: -55.370 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -54.703 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: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -603.695695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.695695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.695695 (E_RNA) where: Base-Base interactions energy: -382.429 where: short stacking energy: -176.139 Base-Backbone interact. energy: -0.897 local terms energy: -220.369427 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -42.826 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: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -568.745840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.745840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.745840 (E_RNA) where: Base-Base interactions energy: -356.602 where: short stacking energy: -161.475 Base-Backbone interact. energy: 0.126 local terms energy: -212.270018 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -35.386 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: 24 Temperature: 1.200000 Total energy: -455.630244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.630244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.630244 (E_RNA) where: Base-Base interactions energy: -268.314 where: short stacking energy: -127.555 Base-Backbone interact. energy: -0.072 local terms energy: -187.244712 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -20.414 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: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -363.028874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.028874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.028874 (E_RNA) where: Base-Base interactions energy: -174.142 where: short stacking energy: -104.535 Base-Backbone interact. energy: 0.172 local terms energy: -189.059209 where: bonds (distance) C4'-P energy: -53.027 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -11.997 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: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -325.970850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.970850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.970850 (E_RNA) where: Base-Base interactions energy: -169.315 where: short stacking energy: -94.619 Base-Backbone interact. energy: -2.610 local terms energy: -154.045600 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -8.933 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: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -217.222622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.222622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.222622 (E_RNA) where: Base-Base interactions energy: -81.741 where: short stacking energy: -79.590 Base-Backbone interact. energy: -0.643 local terms energy: -134.838881 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: 3.418 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: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -795.252140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.252140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.252140 (E_RNA) where: Base-Base interactions energy: -539.946 where: short stacking energy: -248.485 Base-Backbone interact. energy: 0.017 local terms energy: -255.323720 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -58.407 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -69.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -728.666167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.666167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.666167 (E_RNA) where: Base-Base interactions energy: -501.744 where: short stacking energy: -208.754 Base-Backbone interact. energy: -1.243 local terms energy: -225.679196 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -38.589 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: 25 Temperature: 1.000000 Total energy: -696.122467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.122467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.122467 (E_RNA) where: Base-Base interactions energy: -463.426 where: short stacking energy: -206.876 Base-Backbone interact. energy: -1.215 local terms energy: -231.481732 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -61.365 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: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -696.042813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.042813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.042813 (E_RNA) where: Base-Base interactions energy: -459.021 where: short stacking energy: -188.652 Base-Backbone interact. energy: 1.621 local terms energy: -238.642683 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -53.759 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: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -617.433790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.433790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.433790 (E_RNA) where: Base-Base interactions energy: -408.690 where: short stacking energy: -187.007 Base-Backbone interact. energy: -0.216 local terms energy: -208.527700 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -50.352 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: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -493.606080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.606080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.606080 (E_RNA) where: Base-Base interactions energy: -309.553 where: short stacking energy: -140.506 Base-Backbone interact. energy: -0.367 local terms energy: -183.685543 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -34.860 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: 25 Temperature: 1.200000 Total energy: -454.910340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.910340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.910340 (E_RNA) where: Base-Base interactions energy: -285.496 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.947 local terms energy: -168.467820 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -21.163 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: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -368.275231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.275231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.275231 (E_RNA) where: Base-Base interactions energy: -193.183 where: short stacking energy: -90.329 Base-Backbone interact. energy: -0.086 local terms energy: -175.006480 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -12.011 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: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -357.544562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.544562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.544562 (E_RNA) where: Base-Base interactions energy: -207.500 where: short stacking energy: -119.573 Base-Backbone interact. energy: -0.613 local terms energy: -149.431856 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -15.971 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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -210.979975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.979975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.979975 (E_RNA) where: Base-Base interactions energy: -87.158 where: short stacking energy: -82.911 Base-Backbone interact. energy: -2.333 local terms energy: -121.488579 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -5.601 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: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -786.176800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.176800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.176800 (E_RNA) where: Base-Base interactions energy: -538.552 where: short stacking energy: -246.905 Base-Backbone interact. energy: -0.709 local terms energy: -246.915267 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -752.266527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.266527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.266527 (E_RNA) where: Base-Base interactions energy: -514.659 where: short stacking energy: -205.696 Base-Backbone interact. energy: -1.345 local terms energy: -236.262544 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: -49.245 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: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -726.413527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.413527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.413527 (E_RNA) where: Base-Base interactions energy: -488.707 where: short stacking energy: -224.511 Base-Backbone interact. energy: -0.631 local terms energy: -237.075538 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -68.566 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: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -659.149816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.149816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.149816 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -190.054 Base-Backbone interact. energy: -2.265 local terms energy: -224.151171 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -56.286 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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -613.093759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.093759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.093759 (E_RNA) where: Base-Base interactions energy: -397.695 where: short stacking energy: -182.933 Base-Backbone interact. energy: -0.881 local terms energy: -214.517436 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -45.193 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: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -512.592992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.592992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.592992 (E_RNA) where: Base-Base interactions energy: -345.738 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.666 local terms energy: -166.188722 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -31.460 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: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -376.624920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.624920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.624920 (E_RNA) where: Base-Base interactions energy: -207.508 where: short stacking energy: -124.580 Base-Backbone interact. energy: -1.212 local terms energy: -167.904775 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -8.610 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: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -391.586518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.586518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.586518 (E_RNA) where: Base-Base interactions energy: -244.513 where: short stacking energy: -121.564 Base-Backbone interact. energy: -0.458 local terms energy: -146.616285 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -17.706 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: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -336.018139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.018139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.018139 (E_RNA) where: Base-Base interactions energy: -178.951 where: short stacking energy: -100.891 Base-Backbone interact. energy: 0.983 local terms energy: -158.049801 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -10.803 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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -204.600119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.600119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.600119 (E_RNA) where: Base-Base interactions energy: -59.508 where: short stacking energy: -54.601 Base-Backbone interact. energy: 5.336 local terms energy: -150.427787 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: 0.760 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: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -791.813162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.813162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.813162 (E_RNA) where: Base-Base interactions energy: -529.568 where: short stacking energy: -238.992 Base-Backbone interact. energy: -1.795 local terms energy: -260.450666 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -70.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -753.288714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.288714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.288714 (E_RNA) where: Base-Base interactions energy: -511.259 where: short stacking energy: -207.831 Base-Backbone interact. energy: -2.564 local terms energy: -239.466071 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -53.180 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: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -732.691127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.691127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.691127 (E_RNA) where: Base-Base interactions energy: -505.499 where: short stacking energy: -202.710 Base-Backbone interact. energy: 0.500 local terms energy: -227.692514 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -59.468 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: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -653.596391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.596391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.596391 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -188.316 Base-Backbone interact. energy: -0.838 local terms energy: -225.577704 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -50.540 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: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -656.477914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.477914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.477914 (E_RNA) where: Base-Base interactions energy: -448.999 where: short stacking energy: -192.509 Base-Backbone interact. energy: -1.830 local terms energy: -205.648217 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -43.574 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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -515.654649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.654649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.654649 (E_RNA) where: Base-Base interactions energy: -335.328 where: short stacking energy: -164.801 Base-Backbone interact. energy: 2.577 local terms energy: -182.903842 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -31.609 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: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -371.092189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.092189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.092189 (E_RNA) where: Base-Base interactions energy: -190.247 where: short stacking energy: -113.033 Base-Backbone interact. energy: -0.911 local terms energy: -179.934714 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -18.930 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: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -393.537514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.537514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.537514 (E_RNA) where: Base-Base interactions energy: -224.050 where: short stacking energy: -114.308 Base-Backbone interact. energy: 3.142 local terms energy: -172.629848 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -12.139 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: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -353.984711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.984711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.984711 (E_RNA) where: Base-Base interactions energy: -187.314 where: short stacking energy: -116.665 Base-Backbone interact. energy: -0.446 local terms energy: -166.225161 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -13.166 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: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -215.206447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.206447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.206447 (E_RNA) where: Base-Base interactions energy: -82.752 where: short stacking energy: -69.433 Base-Backbone interact. energy: 1.308 local terms energy: -133.762105 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: 6.321 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: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -808.396788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.396788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.396788 (E_RNA) where: Base-Base interactions energy: -552.932 where: short stacking energy: -263.841 Base-Backbone interact. energy: -0.404 local terms energy: -255.061351 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -68.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -769.537396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.537396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.537396 (E_RNA) where: Base-Base interactions energy: -537.866 where: short stacking energy: -228.787 Base-Backbone interact. energy: -2.201 local terms energy: -229.470701 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -54.609 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: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -742.060689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.060689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.060689 (E_RNA) where: Base-Base interactions energy: -493.796 where: short stacking energy: -209.985 Base-Backbone interact. energy: -0.594 local terms energy: -247.670967 where: bonds (distance) C4'-P energy: -50.718 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -42.917 tors. eta vs tors. theta energy: -60.059 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: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -627.718729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.718729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.718729 (E_RNA) where: Base-Base interactions energy: -410.278 where: short stacking energy: -183.841 Base-Backbone interact. energy: -1.410 local terms energy: -216.030855 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -48.267 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: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -629.167406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.167406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.167406 (E_RNA) where: Base-Base interactions energy: -405.593 where: short stacking energy: -189.146 Base-Backbone interact. energy: -0.656 local terms energy: -222.918432 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -49.700 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: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -481.616687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.616687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.616687 (E_RNA) where: Base-Base interactions energy: -284.413 where: short stacking energy: -139.856 Base-Backbone interact. energy: -1.226 local terms energy: -195.978302 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -30.533 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: 28 Temperature: 1.200000 Total energy: -421.775674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.775674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.775674 (E_RNA) where: Base-Base interactions energy: -249.853 where: short stacking energy: -138.076 Base-Backbone interact. energy: -0.964 local terms energy: -170.959098 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -19.350 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: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -364.598696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.598696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.598696 (E_RNA) where: Base-Base interactions energy: -195.373 where: short stacking energy: -115.082 Base-Backbone interact. energy: -0.951 local terms energy: -168.274786 where: bonds (distance) C4'-P energy: -45.505 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -22.633 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: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -301.443941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.443941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.443941 (E_RNA) where: Base-Base interactions energy: -161.796 where: short stacking energy: -87.058 Base-Backbone interact. energy: -0.465 local terms energy: -139.183062 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -6.484 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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -207.284730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.284730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.284730 (E_RNA) where: Base-Base interactions energy: -72.485 where: short stacking energy: -64.160 Base-Backbone interact. energy: -1.437 local terms energy: -133.362626 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: 18.276 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: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -798.274113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.274113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.274113 (E_RNA) where: Base-Base interactions energy: -546.668 where: short stacking energy: -243.244 Base-Backbone interact. energy: -0.545 local terms energy: -251.061422 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -64.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -773.979355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.979355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.979355 (E_RNA) where: Base-Base interactions energy: -539.128 where: short stacking energy: -218.118 Base-Backbone interact. energy: -1.682 local terms energy: -233.169992 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -47.210 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: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -746.544279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.544279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.544279 (E_RNA) where: Base-Base interactions energy: -511.684 where: short stacking energy: -206.596 Base-Backbone interact. energy: -1.821 local terms energy: -233.038908 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -53.215 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: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -636.935434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.935434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.935434 (E_RNA) where: Base-Base interactions energy: -426.437 where: short stacking energy: -189.090 Base-Backbone interact. energy: 0.667 local terms energy: -211.164993 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -47.964 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: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -614.112535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.112535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.112535 (E_RNA) where: Base-Base interactions energy: -384.058 where: short stacking energy: -187.351 Base-Backbone interact. energy: -1.081 local terms energy: -228.974078 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -52.555 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: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -455.929731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.929731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.929731 (E_RNA) where: Base-Base interactions energy: -265.752 where: short stacking energy: -139.728 Base-Backbone interact. energy: -1.395 local terms energy: -188.782422 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -17.890 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: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -463.921485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.921485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.921485 (E_RNA) where: Base-Base interactions energy: -287.690 where: short stacking energy: -127.663 Base-Backbone interact. energy: -0.497 local terms energy: -175.733973 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -28.467 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: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -409.136877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.136877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.136877 (E_RNA) where: Base-Base interactions energy: -242.977 where: short stacking energy: -122.094 Base-Backbone interact. energy: -0.810 local terms energy: -165.349872 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -14.147 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: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -347.382196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.382196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.382196 (E_RNA) where: Base-Base interactions energy: -191.957 where: short stacking energy: -97.698 Base-Backbone interact. energy: 0.197 local terms energy: -155.622811 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -9.124 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: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -222.635741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.635741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.635741 (E_RNA) where: Base-Base interactions energy: -62.140 where: short stacking energy: -49.768 Base-Backbone interact. energy: -1.035 local terms energy: -159.461274 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -2.342 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: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -814.668292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.668292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.668292 (E_RNA) where: Base-Base interactions energy: -553.514 where: short stacking energy: -261.620 Base-Backbone interact. energy: -1.645 local terms energy: -259.509007 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -56.616 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -76.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -771.826953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.826953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.826953 (E_RNA) where: Base-Base interactions energy: -536.026 where: short stacking energy: -205.540 Base-Backbone interact. energy: -1.280 local terms energy: -234.520744 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -48.346 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: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -738.940450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.940450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.940450 (E_RNA) where: Base-Base interactions energy: -497.021 where: short stacking energy: -219.040 Base-Backbone interact. energy: -0.707 local terms energy: -241.212217 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -64.587 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: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -669.979518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.979518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.979518 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -193.763 Base-Backbone interact. energy: 1.169 local terms energy: -239.928713 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -53.467 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -58.043 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: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -606.024188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.024188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.024188 (E_RNA) where: Base-Base interactions energy: -393.892 where: short stacking energy: -184.656 Base-Backbone interact. energy: 0.132 local terms energy: -212.264710 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -44.706 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: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -472.919388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.919388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.919388 (E_RNA) where: Base-Base interactions energy: -291.982 where: short stacking energy: -154.184 Base-Backbone interact. energy: 0.567 local terms energy: -181.504594 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -29.540 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: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -431.289232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.289232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.289232 (E_RNA) where: Base-Base interactions energy: -262.173 where: short stacking energy: -124.691 Base-Backbone interact. energy: -0.907 local terms energy: -168.209130 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -35.618 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: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -417.251752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.251752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.251752 (E_RNA) where: Base-Base interactions energy: -258.416 where: short stacking energy: -116.650 Base-Backbone interact. energy: -1.525 local terms energy: -157.310645 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -10.289 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: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -310.318775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.318775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.318775 (E_RNA) where: Base-Base interactions energy: -164.044 where: short stacking energy: -98.729 Base-Backbone interact. energy: -0.546 local terms energy: -145.727967 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -9.159 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: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -212.425251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.425251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.425251 (E_RNA) where: Base-Base interactions energy: -71.900 where: short stacking energy: -66.231 Base-Backbone interact. energy: -0.974 local terms energy: -139.551211 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: 0.285 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: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -809.951519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.951519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.951519 (E_RNA) where: Base-Base interactions energy: -550.631 where: short stacking energy: -256.389 Base-Backbone interact. energy: -2.246 local terms energy: -257.074878 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -56.011 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -70.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -736.048746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.048746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.048746 (E_RNA) where: Base-Base interactions energy: -511.398 where: short stacking energy: -207.265 Base-Backbone interact. energy: -0.957 local terms energy: -223.694514 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -51.988 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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -760.854612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.854612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.854612 (E_RNA) where: Base-Base interactions energy: -539.282 where: short stacking energy: -220.623 Base-Backbone interact. energy: -1.330 local terms energy: -220.242417 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -50.075 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: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -652.684309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.684309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.684309 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -199.507 Base-Backbone interact. energy: -0.457 local terms energy: -216.659325 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -49.445 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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -641.634248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.634248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.634248 (E_RNA) where: Base-Base interactions energy: -433.389 where: short stacking energy: -187.336 Base-Backbone interact. energy: 1.047 local terms energy: -209.292941 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -56.229 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: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -488.538347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.538347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.538347 (E_RNA) where: Base-Base interactions energy: -285.279 where: short stacking energy: -146.237 Base-Backbone interact. energy: -0.754 local terms energy: -202.505217 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -32.399 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: 31 Temperature: 1.200000 Total energy: -482.154407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.154407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.154407 (E_RNA) where: Base-Base interactions energy: -281.836 where: short stacking energy: -135.058 Base-Backbone interact. energy: -0.465 local terms energy: -199.853891 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -32.433 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: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -427.068516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.068516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.068516 (E_RNA) where: Base-Base interactions energy: -279.610 where: short stacking energy: -121.868 Base-Backbone interact. energy: 1.153 local terms energy: -148.611725 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -0.792 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: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -343.466441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.466441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.466441 (E_RNA) where: Base-Base interactions energy: -174.334 where: short stacking energy: -94.511 Base-Backbone interact. energy: -1.393 local terms energy: -167.739560 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -11.941 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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -211.751791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.751791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.751791 (E_RNA) where: Base-Base interactions energy: -77.911 where: short stacking energy: -51.098 Base-Backbone interact. energy: 1.311 local terms energy: -135.151853 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: 11.206 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: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -815.059124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.059124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.059124 (E_RNA) where: Base-Base interactions energy: -548.882 where: short stacking energy: -252.417 Base-Backbone interact. energy: -0.810 local terms energy: -265.367369 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -74.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -692.772281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.772281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.772281 (E_RNA) where: Base-Base interactions energy: -462.830 where: short stacking energy: -211.502 Base-Backbone interact. energy: -1.176 local terms energy: -228.766592 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -54.878 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: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -735.717146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.717146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.717146 (E_RNA) where: Base-Base interactions energy: -507.516 where: short stacking energy: -214.713 Base-Backbone interact. energy: -1.509 local terms energy: -226.691925 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -48.212 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: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -629.263433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.263433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.263433 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -199.677 Base-Backbone interact. energy: -1.771 local terms energy: -212.803343 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -44.189 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: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -667.332788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.332788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.332788 (E_RNA) where: Base-Base interactions energy: -452.481 where: short stacking energy: -204.495 Base-Backbone interact. energy: 1.040 local terms energy: -215.891767 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -53.980 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: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -457.911857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.911857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.911857 (E_RNA) where: Base-Base interactions energy: -275.260 where: short stacking energy: -160.274 Base-Backbone interact. energy: -1.222 local terms energy: -181.429932 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -33.967 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: 32 Temperature: 1.200000 Total energy: -510.035016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.035016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.035016 (E_RNA) where: Base-Base interactions energy: -317.059 where: short stacking energy: -154.155 Base-Backbone interact. energy: -1.511 local terms energy: -191.465284 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -39.222 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: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -459.307834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.307834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.307834 (E_RNA) where: Base-Base interactions energy: -288.074 where: short stacking energy: -131.879 Base-Backbone interact. energy: -2.366 local terms energy: -168.867532 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -23.748 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: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -356.925677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.925677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.925677 (E_RNA) where: Base-Base interactions energy: -193.504 where: short stacking energy: -114.914 Base-Backbone interact. energy: 1.824 local terms energy: -165.245259 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -16.010 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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -215.807993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.807993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.807993 (E_RNA) where: Base-Base interactions energy: -84.831 where: short stacking energy: -76.147 Base-Backbone interact. energy: 3.169 local terms energy: -134.145895 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -5.783 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: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -808.524333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.524333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.524333 (E_RNA) where: Base-Base interactions energy: -545.273 where: short stacking energy: -263.114 Base-Backbone interact. energy: -0.405 local terms energy: -262.846762 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -78.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -729.077637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.077637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.077637 (E_RNA) where: Base-Base interactions energy: -498.200 where: short stacking energy: -223.627 Base-Backbone interact. energy: -1.121 local terms energy: -229.757087 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -53.334 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: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -713.995459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.995459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.995459 (E_RNA) where: Base-Base interactions energy: -470.173 where: short stacking energy: -227.555 Base-Backbone interact. energy: 1.342 local terms energy: -245.164660 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -60.880 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: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -683.823450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.823450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.823450 (E_RNA) where: Base-Base interactions energy: -469.653 where: short stacking energy: -210.250 Base-Backbone interact. energy: -0.636 local terms energy: -213.534203 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -51.078 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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -640.639900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.639900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.639900 (E_RNA) where: Base-Base interactions energy: -409.219 where: short stacking energy: -179.960 Base-Backbone interact. energy: -1.474 local terms energy: -229.946956 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -44.238 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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -526.428727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.428727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.428727 (E_RNA) where: Base-Base interactions energy: -334.413 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.514 local terms energy: -191.502446 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -40.435 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: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -473.020591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.020591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.020591 (E_RNA) where: Base-Base interactions energy: -300.666 where: short stacking energy: -149.592 Base-Backbone interact. energy: -0.508 local terms energy: -171.847160 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -28.010 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: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -456.880223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.880223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.880223 (E_RNA) where: Base-Base interactions energy: -290.816 where: short stacking energy: -127.259 Base-Backbone interact. energy: 0.597 local terms energy: -166.661089 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -18.406 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: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -344.612783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.612783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.612783 (E_RNA) where: Base-Base interactions energy: -192.281 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.850 local terms energy: -151.481706 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -23.884 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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -211.234073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.234073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.234073 (E_RNA) where: Base-Base interactions energy: -81.523 where: short stacking energy: -77.987 Base-Backbone interact. energy: 4.973 local terms energy: -134.684517 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -7.875 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: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -822.837994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.837994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.837994 (E_RNA) where: Base-Base interactions energy: -566.595 where: short stacking energy: -266.594 Base-Backbone interact. energy: 0.509 local terms energy: -256.752525 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -69.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -775.225700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.225700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.225700 (E_RNA) where: Base-Base interactions energy: -543.266 where: short stacking energy: -221.070 Base-Backbone interact. energy: -0.901 local terms energy: -231.058973 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -45.300 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -56.606 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: 34 Temperature: 1.000000 Total energy: -704.611415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.611415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.611415 (E_RNA) where: Base-Base interactions energy: -454.911 where: short stacking energy: -194.060 Base-Backbone interact. energy: -0.958 local terms energy: -248.741934 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -53.477 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -53.457 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: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -686.748016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.748016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.748016 (E_RNA) where: Base-Base interactions energy: -463.185 where: short stacking energy: -204.224 Base-Backbone interact. energy: -0.567 local terms energy: -222.996572 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -58.677 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: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -598.891431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.891431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.891431 (E_RNA) where: Base-Base interactions energy: -396.958 where: short stacking energy: -179.357 Base-Backbone interact. energy: -1.314 local terms energy: -200.619267 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -41.075 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: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -581.869570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.869570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.869570 (E_RNA) where: Base-Base interactions energy: -371.756 where: short stacking energy: -172.467 Base-Backbone interact. energy: -1.031 local terms energy: -209.082906 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -42.371 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: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -447.160676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.160676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.160676 (E_RNA) where: Base-Base interactions energy: -266.094 where: short stacking energy: -121.965 Base-Backbone interact. energy: -1.066 local terms energy: -180.000540 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -16.868 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: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -429.949862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.949862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.949862 (E_RNA) where: Base-Base interactions energy: -254.259 where: short stacking energy: -128.996 Base-Backbone interact. energy: -1.461 local terms energy: -174.229427 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -29.806 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: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -241.440841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.440841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.440841 (E_RNA) where: Base-Base interactions energy: -97.593 where: short stacking energy: -91.299 Base-Backbone interact. energy: 1.088 local terms energy: -144.936280 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -5.772 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: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -311.592136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.592136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.592136 (E_RNA) where: Base-Base interactions energy: -168.620 where: short stacking energy: -87.911 Base-Backbone interact. energy: -0.670 local terms energy: -142.302265 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -7.829 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: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -811.688027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.688027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.688027 (E_RNA) where: Base-Base interactions energy: -543.722 where: short stacking energy: -256.030 Base-Backbone interact. energy: -1.464 local terms energy: -266.501915 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -72.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -781.622513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.622513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.622513 (E_RNA) where: Base-Base interactions energy: -546.328 where: short stacking energy: -227.326 Base-Backbone interact. energy: 4.820 local terms energy: -240.114684 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -57.600 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: 35 Temperature: 1.000000 Total energy: -698.992590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.992590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.992590 (E_RNA) where: Base-Base interactions energy: -472.654 where: short stacking energy: -225.894 Base-Backbone interact. energy: 0.479 local terms energy: -226.818427 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -55.069 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -57.196 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: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -690.733514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.733514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.733514 (E_RNA) where: Base-Base interactions energy: -459.751 where: short stacking energy: -214.221 Base-Backbone interact. energy: -0.355 local terms energy: -230.627597 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -61.358 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: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -606.403278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.403278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.403278 (E_RNA) where: Base-Base interactions energy: -395.626 where: short stacking energy: -179.480 Base-Backbone interact. energy: -0.867 local terms energy: -209.910717 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -43.660 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: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -587.894053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.894053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.894053 (E_RNA) where: Base-Base interactions energy: -380.116 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.794 local terms energy: -206.983673 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -44.954 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: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -457.859308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.859308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.859308 (E_RNA) where: Base-Base interactions energy: -279.784 where: short stacking energy: -135.902 Base-Backbone interact. energy: -0.339 local terms energy: -177.736351 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -24.927 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: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -441.729509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.729509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.729509 (E_RNA) where: Base-Base interactions energy: -263.130 where: short stacking energy: -140.778 Base-Backbone interact. energy: 0.700 local terms energy: -179.299800 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -33.857 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -253.208231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.208231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.208231 (E_RNA) where: Base-Base interactions energy: -108.066 where: short stacking energy: -67.392 Base-Backbone interact. energy: 1.001 local terms energy: -146.143659 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -2.920 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: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -307.557440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.557440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.557440 (E_RNA) where: Base-Base interactions energy: -151.585 where: short stacking energy: -90.476 Base-Backbone interact. energy: 0.676 local terms energy: -156.648777 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -8.365 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: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -791.882250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.882250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.882250 (E_RNA) where: Base-Base interactions energy: -555.491 where: short stacking energy: -240.836 Base-Backbone interact. energy: 0.967 local terms energy: -237.358816 where: bonds (distance) C4'-P energy: -51.046 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -53.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -798.604645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.604645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.604645 (E_RNA) where: Base-Base interactions energy: -532.378 where: short stacking energy: -230.148 Base-Backbone interact. energy: -3.606 local terms energy: -262.620394 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -69.358 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: 36 Temperature: 1.000000 Total energy: -701.239417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.239417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.239417 (E_RNA) where: Base-Base interactions energy: -476.185 where: short stacking energy: -208.320 Base-Backbone interact. energy: -1.530 local terms energy: -223.524600 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -54.853 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: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -672.741776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.741776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.741776 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -201.290 Base-Backbone interact. energy: 0.049 local terms energy: -238.503526 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -49.065 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: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -583.121654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.121654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.121654 (E_RNA) where: Base-Base interactions energy: -374.732 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.309 local terms energy: -208.080585 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -42.032 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: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -590.750333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.750333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.750333 (E_RNA) where: Base-Base interactions energy: -388.681 where: short stacking energy: -175.429 Base-Backbone interact. energy: 0.103 local terms energy: -202.172598 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -44.907 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: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -454.950532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.950532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.950532 (E_RNA) where: Base-Base interactions energy: -260.542 where: short stacking energy: -131.846 Base-Backbone interact. energy: -0.606 local terms energy: -193.801767 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -36.986 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: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -456.715881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.715881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.715881 (E_RNA) where: Base-Base interactions energy: -295.832 where: short stacking energy: -136.524 Base-Backbone interact. energy: -0.072 local terms energy: -160.811661 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -25.434 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: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -347.540647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.540647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.540647 (E_RNA) where: Base-Base interactions energy: -179.960 where: short stacking energy: -101.352 Base-Backbone interact. energy: -0.215 local terms energy: -167.365370 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -36.232 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -11.323 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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -227.482067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.482067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.482067 (E_RNA) where: Base-Base interactions energy: -90.249 where: short stacking energy: -70.997 Base-Backbone interact. energy: 2.945 local terms energy: -140.177677 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -7.298 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: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -789.239290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.239290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.239290 (E_RNA) where: Base-Base interactions energy: -550.868 where: short stacking energy: -235.240 Base-Backbone interact. energy: 0.288 local terms energy: -238.659436 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -56.268 flat angles P-C4'-P energy: -38.345 tors. eta vs tors. theta energy: -56.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -812.822438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.822438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.822438 (E_RNA) where: Base-Base interactions energy: -541.687 where: short stacking energy: -238.851 Base-Backbone interact. energy: -3.263 local terms energy: -267.871983 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -75.737 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: 37 Temperature: 1.000000 Total energy: -711.067061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.067061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.067061 (E_RNA) where: Base-Base interactions energy: -480.827 where: short stacking energy: -214.950 Base-Backbone interact. energy: -1.471 local terms energy: -228.768698 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -56.924 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: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -681.265930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.265930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.265930 (E_RNA) where: Base-Base interactions energy: -468.006 where: short stacking energy: -195.437 Base-Backbone interact. energy: -1.741 local terms energy: -211.518780 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -49.376 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: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -634.038059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.038059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.038059 (E_RNA) where: Base-Base interactions energy: -427.807 where: short stacking energy: -184.634 Base-Backbone interact. energy: -0.394 local terms energy: -205.837051 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -45.800 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: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -617.233453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.233453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.233453 (E_RNA) where: Base-Base interactions energy: -396.927 where: short stacking energy: -192.470 Base-Backbone interact. energy: -1.286 local terms energy: -219.020049 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -48.003 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: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -437.589624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.589624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.589624 (E_RNA) where: Base-Base interactions energy: -260.473 where: short stacking energy: -149.008 Base-Backbone interact. energy: -1.095 local terms energy: -176.021076 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -31.160 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: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -339.938186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.938186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.938186 (E_RNA) where: Base-Base interactions energy: -177.019 where: short stacking energy: -111.952 Base-Backbone interact. energy: -0.750 local terms energy: -162.168680 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -27.867 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: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -472.624613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.624613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.624613 (E_RNA) where: Base-Base interactions energy: -300.909 where: short stacking energy: -129.572 Base-Backbone interact. energy: -0.037 local terms energy: -171.677718 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -20.324 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: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -228.837606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.837606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.837606 (E_RNA) where: Base-Base interactions energy: -82.216 where: short stacking energy: -72.999 Base-Backbone interact. energy: -0.731 local terms energy: -145.890852 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -1.381 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: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -829.529799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.529799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.529799 (E_RNA) where: Base-Base interactions energy: -563.740 where: short stacking energy: -253.116 Base-Backbone interact. energy: -1.703 local terms energy: -264.086589 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -70.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -778.399501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.399501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.399501 (E_RNA) where: Base-Base interactions energy: -535.492 where: short stacking energy: -230.231 Base-Backbone interact. energy: -0.426 local terms energy: -242.481408 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -63.390 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: 38 Temperature: 1.000000 Total energy: -702.414256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.414256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.414256 (E_RNA) where: Base-Base interactions energy: -491.075 where: short stacking energy: -211.937 Base-Backbone interact. energy: -0.630 local terms energy: -210.708931 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -47.079 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -56.292 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: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -676.819357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.819357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.819357 (E_RNA) where: Base-Base interactions energy: -459.372 where: short stacking energy: -216.259 Base-Backbone interact. energy: -0.905 local terms energy: -216.541955 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -57.058 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: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -633.117778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.117778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.117778 (E_RNA) where: Base-Base interactions energy: -415.884 where: short stacking energy: -191.388 Base-Backbone interact. energy: -1.101 local terms energy: -216.132868 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -57.298 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: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -603.185061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.185061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.185061 (E_RNA) where: Base-Base interactions energy: -393.159 where: short stacking energy: -183.100 Base-Backbone interact. energy: -0.908 local terms energy: -209.118127 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -49.511 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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -423.007281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.007281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.007281 (E_RNA) where: Base-Base interactions energy: -262.400 where: short stacking energy: -140.180 Base-Backbone interact. energy: 2.680 local terms energy: -163.287423 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -14.830 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: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -392.490304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.490304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.490304 (E_RNA) where: Base-Base interactions energy: -221.765 where: short stacking energy: -121.714 Base-Backbone interact. energy: 1.724 local terms energy: -172.449384 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -30.724 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: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -449.844362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.844362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.844362 (E_RNA) where: Base-Base interactions energy: -294.239 where: short stacking energy: -155.471 Base-Backbone interact. energy: 2.333 local terms energy: -157.938468 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -28.831 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: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -207.119797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.119797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.119797 (E_RNA) where: Base-Base interactions energy: -70.497 where: short stacking energy: -63.436 Base-Backbone interact. energy: -0.746 local terms energy: -135.876384 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: 5.166 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: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -817.768938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.768938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.768938 (E_RNA) where: Base-Base interactions energy: -557.171 where: short stacking energy: -253.929 Base-Backbone interact. energy: -0.303 local terms energy: -260.294723 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -74.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -763.933066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.933066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.933066 (E_RNA) where: Base-Base interactions energy: -538.240 where: short stacking energy: -219.657 Base-Backbone interact. energy: 1.061 local terms energy: -226.754446 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -54.038 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: 39 Temperature: 1.000000 Total energy: -692.679756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.679756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.679756 (E_RNA) where: Base-Base interactions energy: -446.756 where: short stacking energy: -204.845 Base-Backbone interact. energy: -0.903 local terms energy: -245.020985 where: bonds (distance) C4'-P energy: -50.446 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -63.635 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: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -645.378517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.378517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.378517 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -193.400 Base-Backbone interact. energy: 2.139 local terms energy: -234.068482 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -54.091 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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -660.913934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.913934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.913934 (E_RNA) where: Base-Base interactions energy: -438.336 where: short stacking energy: -208.553 Base-Backbone interact. energy: -0.985 local terms energy: -221.592650 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -58.476 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: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -610.962417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.962417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.962417 (E_RNA) where: Base-Base interactions energy: -413.761 where: short stacking energy: -204.306 Base-Backbone interact. energy: -0.276 local terms energy: -196.925573 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -46.748 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: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -425.997233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.997233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.997233 (E_RNA) where: Base-Base interactions energy: -256.555 where: short stacking energy: -124.856 Base-Backbone interact. energy: -0.141 local terms energy: -169.301743 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -18.711 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: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -446.517742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.517742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.517742 (E_RNA) where: Base-Base interactions energy: -279.373 where: short stacking energy: -139.385 Base-Backbone interact. energy: -0.555 local terms energy: -166.590468 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -13.414 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: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -355.866139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.866139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.866139 (E_RNA) where: Base-Base interactions energy: -199.287 where: short stacking energy: -108.000 Base-Backbone interact. energy: -0.526 local terms energy: -156.053269 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -28.276 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: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -218.960964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.960964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.960964 (E_RNA) where: Base-Base interactions energy: -70.993 where: short stacking energy: -59.400 Base-Backbone interact. energy: -0.917 local terms energy: -147.051275 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -0.045 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: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -810.226411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.226411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.226411 (E_RNA) where: Base-Base interactions energy: -545.199 where: short stacking energy: -246.664 Base-Backbone interact. energy: -1.488 local terms energy: -263.539328 where: bonds (distance) C4'-P energy: -57.751 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -59.433 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -65.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -797.029489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.029489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.029489 (E_RNA) where: Base-Base interactions energy: -533.899 where: short stacking energy: -236.258 Base-Backbone interact. energy: -1.993 local terms energy: -261.137163 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -74.145 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: 40 Temperature: 1.000000 Total energy: -702.768600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.768600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.768600 (E_RNA) where: Base-Base interactions energy: -465.699 where: short stacking energy: -220.210 Base-Backbone interact. energy: 0.183 local terms energy: -237.253090 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -65.207 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: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -669.326622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.326622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.326622 (E_RNA) where: Base-Base interactions energy: -439.483 where: short stacking energy: -205.079 Base-Backbone interact. energy: -0.033 local terms energy: -229.810565 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -56.439 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: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -659.020178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.020178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.020178 (E_RNA) where: Base-Base interactions energy: -425.297 where: short stacking energy: -194.023 Base-Backbone interact. energy: 0.105 local terms energy: -233.827816 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -54.153 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: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -611.569075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.569075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.569075 (E_RNA) where: Base-Base interactions energy: -395.916 where: short stacking energy: -193.229 Base-Backbone interact. energy: 0.393 local terms energy: -216.045638 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -51.316 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: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -472.535223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.535223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.535223 (E_RNA) where: Base-Base interactions energy: -293.360 where: short stacking energy: -138.729 Base-Backbone interact. energy: -1.111 local terms energy: -178.064341 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -22.957 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: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -414.086264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.086264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.086264 (E_RNA) where: Base-Base interactions energy: -273.361 where: short stacking energy: -123.374 Base-Backbone interact. energy: 0.039 local terms energy: -140.764073 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -21.816 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: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -334.858708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.858708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.858708 (E_RNA) where: Base-Base interactions energy: -183.161 where: short stacking energy: -101.384 Base-Backbone interact. energy: 0.945 local terms energy: -152.642150 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -14.246 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: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -234.773432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.773432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.773432 (E_RNA) where: Base-Base interactions energy: -83.188 where: short stacking energy: -75.087 Base-Backbone interact. energy: -0.815 local terms energy: -150.770528 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: 3.624 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: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -819.427820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.427820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.427820 (E_RNA) where: Base-Base interactions energy: -571.238 where: short stacking energy: -252.780 Base-Backbone interact. energy: -1.826 local terms energy: -246.363446 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -807.459230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.459230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.459230 (E_RNA) where: Base-Base interactions energy: -544.203 where: short stacking energy: -242.596 Base-Backbone interact. energy: -1.763 local terms energy: -261.493231 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -71.078 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: 41 Temperature: 1.000000 Total energy: -715.367722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.367722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.367722 (E_RNA) where: Base-Base interactions energy: -468.974 where: short stacking energy: -218.481 Base-Backbone interact. energy: -1.880 local terms energy: -244.512833 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -64.996 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: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -694.265507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.265507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.265507 (E_RNA) where: Base-Base interactions energy: -464.140 where: short stacking energy: -219.900 Base-Backbone interact. energy: -1.372 local terms energy: -228.753998 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -61.728 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: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -600.057964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.057964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.057964 (E_RNA) where: Base-Base interactions energy: -393.741 where: short stacking energy: -178.240 Base-Backbone interact. energy: 0.724 local terms energy: -207.040311 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -45.668 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: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -578.776348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.776348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.776348 (E_RNA) where: Base-Base interactions energy: -370.351 where: short stacking energy: -163.755 Base-Backbone interact. energy: -1.340 local terms energy: -207.085390 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -44.808 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: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -493.452258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.452258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.452258 (E_RNA) where: Base-Base interactions energy: -295.071 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.400 local terms energy: -197.981096 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -41.050 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: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -440.965543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.965543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.965543 (E_RNA) where: Base-Base interactions energy: -271.174 where: short stacking energy: -134.854 Base-Backbone interact. energy: -0.421 local terms energy: -169.369805 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -32.809 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -340.984842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.984842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.984842 (E_RNA) where: Base-Base interactions energy: -171.390 where: short stacking energy: -87.542 Base-Backbone interact. energy: -0.518 local terms energy: -169.076858 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -2.685 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: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -225.135789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.135789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.135789 (E_RNA) where: Base-Base interactions energy: -86.598 where: short stacking energy: -59.378 Base-Backbone interact. energy: -0.253 local terms energy: -138.284757 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: 9.017 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: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -801.578514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.578514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.578514 (E_RNA) where: Base-Base interactions energy: -553.013 where: short stacking energy: -232.353 Base-Backbone interact. energy: -2.285 local terms energy: -246.280835 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -56.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -799.696968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.696968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.696968 (E_RNA) where: Base-Base interactions energy: -551.095 where: short stacking energy: -243.109 Base-Backbone interact. energy: -1.724 local terms energy: -246.877962 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -73.913 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: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -760.232875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.232875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.232875 (E_RNA) where: Base-Base interactions energy: -513.935 where: short stacking energy: -243.219 Base-Backbone interact. energy: -0.383 local terms energy: -245.915387 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -62.689 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: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -715.727140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.727140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.727140 (E_RNA) where: Base-Base interactions energy: -480.918 where: short stacking energy: -229.265 Base-Backbone interact. energy: -1.622 local terms energy: -233.187462 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -66.178 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: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -591.184137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.184137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.184137 (E_RNA) where: Base-Base interactions energy: -381.460 where: short stacking energy: -172.289 Base-Backbone interact. energy: -0.426 local terms energy: -209.297641 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -45.030 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: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -553.175374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.175374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.175374 (E_RNA) where: Base-Base interactions energy: -375.716 where: short stacking energy: -163.662 Base-Backbone interact. energy: -1.787 local terms energy: -175.672470 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -45.609 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: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -483.916824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.916824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.916824 (E_RNA) where: Base-Base interactions energy: -299.238 where: short stacking energy: -146.595 Base-Backbone interact. energy: -0.656 local terms energy: -184.022960 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -30.575 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: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -405.728993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.728993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.728993 (E_RNA) where: Base-Base interactions energy: -221.243 where: short stacking energy: -106.630 Base-Backbone interact. energy: -0.913 local terms energy: -183.573138 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -17.859 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: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -353.280905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.280905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.280905 (E_RNA) where: Base-Base interactions energy: -207.631 where: short stacking energy: -119.861 Base-Backbone interact. energy: -0.517 local terms energy: -145.132785 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -5.493 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: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -199.571167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.571167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.571167 (E_RNA) where: Base-Base interactions energy: -68.888 where: short stacking energy: -63.844 Base-Backbone interact. energy: -0.663 local terms energy: -130.019696 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: 1.609 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: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -808.836626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.836626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.836626 (E_RNA) where: Base-Base interactions energy: -557.657 where: short stacking energy: -227.311 Base-Backbone interact. energy: -1.463 local terms energy: -249.717126 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -43.630 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -807.617920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.617920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.617920 (E_RNA) where: Base-Base interactions energy: -560.637 where: short stacking energy: -235.597 Base-Backbone interact. energy: -0.364 local terms energy: -246.617340 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -68.941 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: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -740.502044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.502044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.502044 (E_RNA) where: Base-Base interactions energy: -502.117 where: short stacking energy: -227.341 Base-Backbone interact. energy: -1.288 local terms energy: -237.097325 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -62.647 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: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -728.185743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.185743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.185743 (E_RNA) where: Base-Base interactions energy: -487.571 where: short stacking energy: -229.584 Base-Backbone interact. energy: -0.548 local terms energy: -240.066819 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -60.771 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: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -654.200916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.200916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.200916 (E_RNA) where: Base-Base interactions energy: -428.818 where: short stacking energy: -184.193 Base-Backbone interact. energy: 0.539 local terms energy: -225.922754 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -47.351 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -510.716232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.716232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.716232 (E_RNA) where: Base-Base interactions energy: -310.391 where: short stacking energy: -145.424 Base-Backbone interact. energy: -1.332 local terms energy: -198.993737 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -39.809 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: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -479.703412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.703412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.703412 (E_RNA) where: Base-Base interactions energy: -286.349 where: short stacking energy: -139.422 Base-Backbone interact. energy: 0.061 local terms energy: -193.415146 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -35.288 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: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -427.128185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.128185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.128185 (E_RNA) where: Base-Base interactions energy: -259.385 where: short stacking energy: -133.800 Base-Backbone interact. energy: 1.000 local terms energy: -168.743610 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -19.648 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: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -339.883935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.883935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.883935 (E_RNA) where: Base-Base interactions energy: -184.612 where: short stacking energy: -111.348 Base-Backbone interact. energy: -2.270 local terms energy: -153.001377 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -10.673 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: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -225.860597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.860597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.860597 (E_RNA) where: Base-Base interactions energy: -101.106 where: short stacking energy: -72.561 Base-Backbone interact. energy: -0.414 local terms energy: -124.340745 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -1.542 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: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -843.629560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.629560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.629560 (E_RNA) where: Base-Base interactions energy: -580.969 where: short stacking energy: -253.777 Base-Backbone interact. energy: -0.757 local terms energy: -261.904255 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -58.380 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -79.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -786.982107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.982107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.982107 (E_RNA) where: Base-Base interactions energy: -559.403 where: short stacking energy: -233.696 Base-Backbone interact. energy: -1.469 local terms energy: -226.110370 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -65.871 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: 44 Temperature: 1.000000 Total energy: -735.997163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.997163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.997163 (E_RNA) where: Base-Base interactions energy: -493.973 where: short stacking energy: -234.484 Base-Backbone interact. energy: -1.339 local terms energy: -240.684381 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -66.259 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: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -741.955345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.955345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.955345 (E_RNA) where: Base-Base interactions energy: -505.362 where: short stacking energy: -230.550 Base-Backbone interact. energy: -0.094 local terms energy: -236.499622 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -62.462 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: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -654.817882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.817882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.817882 (E_RNA) where: Base-Base interactions energy: -453.795 where: short stacking energy: -205.835 Base-Backbone interact. energy: -0.047 local terms energy: -200.975950 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -43.733 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: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -549.254086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.254086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.254086 (E_RNA) where: Base-Base interactions energy: -345.254 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.211 local terms energy: -203.788774 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -29.771 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: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -452.446065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.446065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.446065 (E_RNA) where: Base-Base interactions energy: -281.302 where: short stacking energy: -147.441 Base-Backbone interact. energy: -0.605 local terms energy: -170.538394 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -23.561 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: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -409.276728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.276728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.276728 (E_RNA) where: Base-Base interactions energy: -237.320 where: short stacking energy: -119.285 Base-Backbone interact. energy: 0.235 local terms energy: -172.192240 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -22.376 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: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -260.132946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.132946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.132946 (E_RNA) where: Base-Base interactions energy: -114.505 where: short stacking energy: -79.473 Base-Backbone interact. energy: -1.994 local terms energy: -143.633787 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: 2.612 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: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -302.772282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.772282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.772282 (E_RNA) where: Base-Base interactions energy: -152.962 where: short stacking energy: -94.210 Base-Backbone interact. energy: -0.868 local terms energy: -148.942629 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -7.040 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: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -822.290488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.290488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.290488 (E_RNA) where: Base-Base interactions energy: -560.258 where: short stacking energy: -254.323 Base-Backbone interact. energy: -2.726 local terms energy: -259.306843 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -75.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -772.371365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.371365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.371365 (E_RNA) where: Base-Base interactions energy: -530.109 where: short stacking energy: -219.066 Base-Backbone interact. energy: -1.711 local terms energy: -240.551606 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -55.642 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: 45 Temperature: 1.000000 Total energy: -755.564361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.564361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.564361 (E_RNA) where: Base-Base interactions energy: -511.527 where: short stacking energy: -243.352 Base-Backbone interact. energy: -1.062 local terms energy: -242.975233 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -67.079 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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -729.602748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.602748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.602748 (E_RNA) where: Base-Base interactions energy: -493.137 where: short stacking energy: -233.535 Base-Backbone interact. energy: -0.243 local terms energy: -236.223181 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -62.749 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: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -656.947527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.947527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.947527 (E_RNA) where: Base-Base interactions energy: -453.075 where: short stacking energy: -196.541 Base-Backbone interact. energy: -0.520 local terms energy: -203.352902 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -43.299 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: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -571.106110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.106110 (E_RNA) where: Base-Base interactions energy: -363.151 where: short stacking energy: -158.397 Base-Backbone interact. energy: 0.127 local terms energy: -208.082298 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -44.076 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: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -499.360581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.360581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.360581 (E_RNA) where: Base-Base interactions energy: -300.977 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.287 local terms energy: -198.096361 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -21.729 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: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -397.743746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.743746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.743746 (E_RNA) where: Base-Base interactions energy: -229.612 where: short stacking energy: -132.711 Base-Backbone interact. energy: 0.331 local terms energy: -168.462625 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -13.912 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: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -296.692705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.692705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.692705 (E_RNA) where: Base-Base interactions energy: -150.384 where: short stacking energy: -86.996 Base-Backbone interact. energy: 2.119 local terms energy: -148.428044 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: 0.753 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -272.367433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.367433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.367433 (E_RNA) where: Base-Base interactions energy: -133.756 where: short stacking energy: -74.339 Base-Backbone interact. energy: 0.259 local terms energy: -138.869601 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -3.210 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: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -819.662303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.662303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.662303 (E_RNA) where: Base-Base interactions energy: -557.658 where: short stacking energy: -256.938 Base-Backbone interact. energy: -1.163 local terms energy: -260.841411 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -52.266 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -73.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -772.722009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.722009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.722009 (E_RNA) where: Base-Base interactions energy: -530.921 where: short stacking energy: -213.588 Base-Backbone interact. energy: -1.775 local terms energy: -240.025793 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -56.858 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: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -780.113801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.113801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.113801 (E_RNA) where: Base-Base interactions energy: -546.281 where: short stacking energy: -239.696 Base-Backbone interact. energy: -0.101 local terms energy: -233.731199 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -63.753 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: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -721.288111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.288111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.288111 (E_RNA) where: Base-Base interactions energy: -479.541 where: short stacking energy: -218.388 Base-Backbone interact. energy: -2.204 local terms energy: -239.543336 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -67.752 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: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -551.559630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.559630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.559630 (E_RNA) where: Base-Base interactions energy: -345.239 where: short stacking energy: -155.109 Base-Backbone interact. energy: -1.938 local terms energy: -204.383419 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -42.866 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: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -592.503026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.503026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.503026 (E_RNA) where: Base-Base interactions energy: -402.773 where: short stacking energy: -185.158 Base-Backbone interact. energy: -0.550 local terms energy: -189.180183 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -35.866 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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -432.675143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.675143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.675143 (E_RNA) where: Base-Base interactions energy: -263.840 where: short stacking energy: -112.585 Base-Backbone interact. energy: -1.995 local terms energy: -166.840377 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -40.437 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -10.785 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: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -412.882391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.882391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.882391 (E_RNA) where: Base-Base interactions energy: -228.259 where: short stacking energy: -111.839 Base-Backbone interact. energy: 0.510 local terms energy: -185.133304 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -19.080 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: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -308.933791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.933791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.933791 (E_RNA) where: Base-Base interactions energy: -161.257 where: short stacking energy: -91.454 Base-Backbone interact. energy: 0.568 local terms energy: -148.244721 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -10.639 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: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -292.992926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.992926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.992926 (E_RNA) where: Base-Base interactions energy: -153.253 where: short stacking energy: -81.520 Base-Backbone interact. energy: 0.148 local terms energy: -139.887827 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -7.062 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: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -821.568715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.568715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.568715 (E_RNA) where: Base-Base interactions energy: -566.692 where: short stacking energy: -244.820 Base-Backbone interact. energy: -2.351 local terms energy: -252.526023 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -70.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -801.041670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.041670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.041670 (E_RNA) where: Base-Base interactions energy: -550.996 where: short stacking energy: -237.783 Base-Backbone interact. energy: -1.470 local terms energy: -248.576066 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -70.108 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: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -782.583478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.583478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.583478 (E_RNA) where: Base-Base interactions energy: -549.025 where: short stacking energy: -226.819 Base-Backbone interact. energy: -1.086 local terms energy: -232.472460 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -56.552 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: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -726.335694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.335694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.335694 (E_RNA) where: Base-Base interactions energy: -502.794 where: short stacking energy: -214.608 Base-Backbone interact. energy: -1.276 local terms energy: -222.265303 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -62.658 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: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -588.715008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.715008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.715008 (E_RNA) where: Base-Base interactions energy: -365.628 where: short stacking energy: -157.869 Base-Backbone interact. energy: 0.119 local terms energy: -223.206272 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -41.110 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: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -620.123134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.123134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.123134 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -189.057 Base-Backbone interact. energy: 1.649 local terms energy: -206.233042 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -50.757 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: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -458.826290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.826290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.826290 (E_RNA) where: Base-Base interactions energy: -284.852 where: short stacking energy: -139.030 Base-Backbone interact. energy: 4.778 local terms energy: -178.752558 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -31.134 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: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -403.412356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.412356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.412356 (E_RNA) where: Base-Base interactions energy: -248.885 where: short stacking energy: -123.898 Base-Backbone interact. energy: -0.602 local terms energy: -153.925134 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -19.010 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: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -295.607055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.607055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.607055 (E_RNA) where: Base-Base interactions energy: -152.383 where: short stacking energy: -89.523 Base-Backbone interact. energy: -1.001 local terms energy: -142.223393 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: 0.184 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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -353.623520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.623520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.623520 (E_RNA) where: Base-Base interactions energy: -199.949 where: short stacking energy: -102.606 Base-Backbone interact. energy: -2.107 local terms energy: -151.567399 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -9.351 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: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -832.127922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.127922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.127922 (E_RNA) where: Base-Base interactions energy: -565.478 where: short stacking energy: -248.635 Base-Backbone interact. energy: 1.943 local terms energy: -268.592566 where: bonds (distance) C4'-P energy: -52.436 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -43.337 tors. eta vs tors. theta energy: -70.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -789.361939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.361939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.361939 (E_RNA) where: Base-Base interactions energy: -532.648 where: short stacking energy: -228.640 Base-Backbone interact. energy: -2.277 local terms energy: -254.437547 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -67.217 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: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -769.284220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.284220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.284220 (E_RNA) where: Base-Base interactions energy: -536.355 where: short stacking energy: -225.953 Base-Backbone interact. energy: 2.869 local terms energy: -235.798617 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -55.380 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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -728.960064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.960064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.960064 (E_RNA) where: Base-Base interactions energy: -489.024 where: short stacking energy: -219.637 Base-Backbone interact. energy: -2.124 local terms energy: -237.812805 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -61.697 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: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -651.096688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.096688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.096688 (E_RNA) where: Base-Base interactions energy: -436.968 where: short stacking energy: -195.017 Base-Backbone interact. energy: -0.083 local terms energy: -214.045337 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -57.432 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: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -543.698356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.698356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.698356 (E_RNA) where: Base-Base interactions energy: -349.252 where: short stacking energy: -155.923 Base-Backbone interact. energy: 1.073 local terms energy: -195.519875 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -31.025 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: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -490.420422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.420422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.420422 (E_RNA) where: Base-Base interactions energy: -297.509 where: short stacking energy: -145.042 Base-Backbone interact. energy: -2.116 local terms energy: -190.795958 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -36.529 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: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -386.638473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.638473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.638473 (E_RNA) where: Base-Base interactions energy: -221.937 where: short stacking energy: -118.162 Base-Backbone interact. energy: -0.793 local terms energy: -163.908687 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -20.404 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: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -350.088187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.088187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.088187 (E_RNA) where: Base-Base interactions energy: -195.033 where: short stacking energy: -126.688 Base-Backbone interact. energy: 2.397 local terms energy: -157.451834 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -15.469 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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -250.892696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.892696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.892696 (E_RNA) where: Base-Base interactions energy: -105.456 where: short stacking energy: -70.271 Base-Backbone interact. energy: 0.525 local terms energy: -145.961913 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -0.922 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: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -833.479110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.479110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.479110 (E_RNA) where: Base-Base interactions energy: -569.633 where: short stacking energy: -258.230 Base-Backbone interact. energy: -0.876 local terms energy: -262.969554 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -56.886 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -75.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -808.918719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.918719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.918719 (E_RNA) where: Base-Base interactions energy: -560.239 where: short stacking energy: -246.250 Base-Backbone interact. energy: -1.813 local terms energy: -246.866430 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -57.892 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -69.065 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: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -779.569480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.569480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.569480 (E_RNA) where: Base-Base interactions energy: -534.917 where: short stacking energy: -212.763 Base-Backbone interact. energy: -0.053 local terms energy: -244.599828 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -63.320 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: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -723.576363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.576363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.576363 (E_RNA) where: Base-Base interactions energy: -472.471 where: short stacking energy: -215.099 Base-Backbone interact. energy: -0.073 local terms energy: -251.032283 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -67.463 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: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -609.997363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.997363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.997363 (E_RNA) where: Base-Base interactions energy: -398.543 where: short stacking energy: -176.365 Base-Backbone interact. energy: 0.183 local terms energy: -211.636799 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -46.010 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: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -526.121071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.121071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.121071 (E_RNA) where: Base-Base interactions energy: -338.770 where: short stacking energy: -146.829 Base-Backbone interact. energy: -0.216 local terms energy: -187.135487 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -27.024 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: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -493.415894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.415894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.415894 (E_RNA) where: Base-Base interactions energy: -309.565 where: short stacking energy: -160.259 Base-Backbone interact. energy: -2.214 local terms energy: -181.636301 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -29.366 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: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -430.141356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.141356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.141356 (E_RNA) where: Base-Base interactions energy: -257.021 where: short stacking energy: -136.575 Base-Backbone interact. energy: -2.004 local terms energy: -171.116202 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -25.340 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: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -323.648916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.648916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.648916 (E_RNA) where: Base-Base interactions energy: -191.866 where: short stacking energy: -111.593 Base-Backbone interact. energy: 1.108 local terms energy: -132.891452 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -12.197 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: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -222.492741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.492741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.492741 (E_RNA) where: Base-Base interactions energy: -104.871 where: short stacking energy: -65.766 Base-Backbone interact. energy: -1.157 local terms energy: -116.465366 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: 10.507 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: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -809.769807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.769807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.769807 (E_RNA) where: Base-Base interactions energy: -549.552 where: short stacking energy: -230.055 Base-Backbone interact. energy: -0.881 local terms energy: -259.336711 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -66.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -803.395119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.395119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.395119 (E_RNA) where: Base-Base interactions energy: -551.010 where: short stacking energy: -236.015 Base-Backbone interact. energy: -0.665 local terms energy: -251.720387 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -68.105 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: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -784.400897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.400897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.400897 (E_RNA) where: Base-Base interactions energy: -554.846 where: short stacking energy: -221.133 Base-Backbone interact. energy: 3.918 local terms energy: -233.472519 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -59.111 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: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -735.695459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.695459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.695459 (E_RNA) where: Base-Base interactions energy: -501.436 where: short stacking energy: -229.770 Base-Backbone interact. energy: -0.744 local terms energy: -233.515036 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -58.896 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: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -617.694306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.694306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.694306 (E_RNA) where: Base-Base interactions energy: -407.822 where: short stacking energy: -191.673 Base-Backbone interact. energy: 0.291 local terms energy: -210.164224 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -50.355 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: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -551.587630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.587630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.587630 (E_RNA) where: Base-Base interactions energy: -348.166 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.635 local terms energy: -202.787351 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -37.642 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: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -463.138917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.138917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.138917 (E_RNA) where: Base-Base interactions energy: -271.112 where: short stacking energy: -130.630 Base-Backbone interact. energy: 0.122 local terms energy: -192.148280 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -31.133 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: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -400.316063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.316063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.316063 (E_RNA) where: Base-Base interactions energy: -234.507 where: short stacking energy: -113.752 Base-Backbone interact. energy: 1.490 local terms energy: -167.299057 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -20.131 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: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -327.071289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.071289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.071289 (E_RNA) where: Base-Base interactions energy: -185.776 where: short stacking energy: -103.444 Base-Backbone interact. energy: 3.481 local terms energy: -144.777036 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -14.064 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: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -201.147225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.147225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.147225 (E_RNA) where: Base-Base interactions energy: -74.078 where: short stacking energy: -61.605 Base-Backbone interact. energy: -2.224 local terms energy: -124.845558 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: 13.975 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: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -825.031705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.031705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.031705 (E_RNA) where: Base-Base interactions energy: -552.959 where: short stacking energy: -238.097 Base-Backbone interact. energy: 0.611 local terms energy: -272.683497 where: bonds (distance) C4'-P energy: -57.043 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -71.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -811.729164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.729164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.729164 (E_RNA) where: Base-Base interactions energy: -567.736 where: short stacking energy: -246.072 Base-Backbone interact. energy: 0.357 local terms energy: -244.349804 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -68.604 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: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -721.804862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.804862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.804862 (E_RNA) where: Base-Base interactions energy: -500.879 where: short stacking energy: -205.391 Base-Backbone interact. energy: -1.248 local terms energy: -219.677768 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -51.430 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: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -735.772606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.772606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.772606 (E_RNA) where: Base-Base interactions energy: -506.523 where: short stacking energy: -223.134 Base-Backbone interact. energy: -1.319 local terms energy: -227.930470 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -63.777 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -635.673491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.673491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.673491 (E_RNA) where: Base-Base interactions energy: -408.429 where: short stacking energy: -192.770 Base-Backbone interact. energy: -0.893 local terms energy: -226.351797 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -48.928 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: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -563.233551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.233551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.233551 (E_RNA) where: Base-Base interactions energy: -371.553 where: short stacking energy: -179.381 Base-Backbone interact. energy: 1.735 local terms energy: -193.415478 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -45.897 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: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -440.669271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.669271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.669271 (E_RNA) where: Base-Base interactions energy: -253.898 where: short stacking energy: -122.237 Base-Backbone interact. energy: -0.625 local terms energy: -186.146049 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -23.462 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: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -427.631876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.631876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.631876 (E_RNA) where: Base-Base interactions energy: -253.432 where: short stacking energy: -118.183 Base-Backbone interact. energy: -0.489 local terms energy: -173.710479 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -20.124 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: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -348.408906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.408906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.408906 (E_RNA) where: Base-Base interactions energy: -196.065 where: short stacking energy: -114.013 Base-Backbone interact. energy: -0.542 local terms energy: -151.801258 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -8.179 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: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -211.833078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.833078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.833078 (E_RNA) where: Base-Base interactions energy: -73.218 where: short stacking energy: -68.083 Base-Backbone interact. energy: 0.353 local terms energy: -138.968208 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: 2.636 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: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -813.226364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.226364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.226364 (E_RNA) where: Base-Base interactions energy: -558.688 where: short stacking energy: -244.050 Base-Backbone interact. energy: 2.358 local terms energy: -256.896527 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -70.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -805.611125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.611125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.611125 (E_RNA) where: Base-Base interactions energy: -552.495 where: short stacking energy: -249.034 Base-Backbone interact. energy: -0.862 local terms energy: -252.254406 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -71.179 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -744.691947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.691947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.691947 (E_RNA) where: Base-Base interactions energy: -507.535 where: short stacking energy: -218.211 Base-Backbone interact. energy: 4.133 local terms energy: -241.290285 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -52.389 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: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -735.009546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.009546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.009546 (E_RNA) where: Base-Base interactions energy: -504.237 where: short stacking energy: -218.274 Base-Backbone interact. energy: -0.748 local terms energy: -230.024241 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -57.437 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: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -643.046911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.046911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.046911 (E_RNA) where: Base-Base interactions energy: -458.678 where: short stacking energy: -195.131 Base-Backbone interact. energy: 0.142 local terms energy: -184.510876 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -43.700 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: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -531.058184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.058184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.058184 (E_RNA) where: Base-Base interactions energy: -341.777 where: short stacking energy: -171.386 Base-Backbone interact. energy: -1.219 local terms energy: -188.063012 where: bonds (distance) C4'-P energy: -33.878 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -35.950 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: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -459.602203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.602203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.602203 (E_RNA) where: Base-Base interactions energy: -288.188 where: short stacking energy: -140.618 Base-Backbone interact. energy: -0.555 local terms energy: -170.858921 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -19.910 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: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -451.179610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.179610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.179610 (E_RNA) where: Base-Base interactions energy: -268.256 where: short stacking energy: -125.406 Base-Backbone interact. energy: -0.175 local terms energy: -182.748057 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -29.530 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: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -335.304231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.304231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.304231 (E_RNA) where: Base-Base interactions energy: -180.395 where: short stacking energy: -99.266 Base-Backbone interact. energy: -1.206 local terms energy: -153.703300 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -12.125 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: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -221.426888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.426888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.426888 (E_RNA) where: Base-Base interactions energy: -83.333 where: short stacking energy: -76.346 Base-Backbone interact. energy: -1.628 local terms energy: -136.465313 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -5.815 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: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -802.240984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.240984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.240984 (E_RNA) where: Base-Base interactions energy: -555.333 where: short stacking energy: -246.718 Base-Backbone interact. energy: -0.840 local terms energy: -246.068234 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -67.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -819.295412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.295412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.295412 (E_RNA) where: Base-Base interactions energy: -546.481 where: short stacking energy: -257.176 Base-Backbone interact. energy: -0.577 local terms energy: -272.236742 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -43.633 tors. eta vs tors. theta energy: -74.326 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -749.843684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.843684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.843684 (E_RNA) where: Base-Base interactions energy: -519.848 where: short stacking energy: -212.045 Base-Backbone interact. energy: 1.020 local terms energy: -231.015781 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -55.334 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: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -729.567895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.567895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.567895 (E_RNA) where: Base-Base interactions energy: -488.704 where: short stacking energy: -224.848 Base-Backbone interact. energy: -1.422 local terms energy: -239.441575 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -54.106 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -65.341 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: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -634.551002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.551002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.551002 (E_RNA) where: Base-Base interactions energy: -417.775 where: short stacking energy: -209.007 Base-Backbone interact. energy: -0.592 local terms energy: -216.184352 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -56.248 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: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -503.884884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.884884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.884884 (E_RNA) where: Base-Base interactions energy: -308.503 where: short stacking energy: -151.087 Base-Backbone interact. energy: 0.072 local terms energy: -195.453207 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -27.012 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: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -473.636696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.636696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.636696 (E_RNA) where: Base-Base interactions energy: -296.580 where: short stacking energy: -139.469 Base-Backbone interact. energy: 0.264 local terms energy: -177.320556 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -30.812 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: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -397.836987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.836987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.836987 (E_RNA) where: Base-Base interactions energy: -203.957 where: short stacking energy: -113.986 Base-Backbone interact. energy: 1.105 local terms energy: -194.984678 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -48.254 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -28.844 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: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -330.271396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.271396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.271396 (E_RNA) where: Base-Base interactions energy: -196.151 where: short stacking energy: -107.147 Base-Backbone interact. energy: 0.566 local terms energy: -134.686510 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -9.084 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: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -274.257827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.257827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.257827 (E_RNA) where: Base-Base interactions energy: -122.801 where: short stacking energy: -77.978 Base-Backbone interact. energy: -0.578 local terms energy: -150.878631 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: 3.440 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: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -821.428276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.428276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.428276 (E_RNA) where: Base-Base interactions energy: -552.082 where: short stacking energy: -244.221 Base-Backbone interact. energy: -1.345 local terms energy: -268.000728 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -75.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -799.452864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.452864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.452864 (E_RNA) where: Base-Base interactions energy: -537.051 where: short stacking energy: -242.164 Base-Backbone interact. energy: -1.705 local terms energy: -260.696205 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -71.078 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: 54 Temperature: 1.000000 Total energy: -756.259084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.259084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.259084 (E_RNA) where: Base-Base interactions energy: -503.331 where: short stacking energy: -228.828 Base-Backbone interact. energy: -2.105 local terms energy: -250.822960 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -68.094 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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -742.474032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.474032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.474032 (E_RNA) where: Base-Base interactions energy: -526.355 where: short stacking energy: -215.974 Base-Backbone interact. energy: 8.467 local terms energy: -224.585678 where: bonds (distance) C4'-P energy: -47.788 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -51.120 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: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -647.764533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.764533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.764533 (E_RNA) where: Base-Base interactions energy: -432.493 where: short stacking energy: -194.186 Base-Backbone interact. energy: -0.380 local terms energy: -214.892051 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -40.820 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: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -520.464199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.464199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.464199 (E_RNA) where: Base-Base interactions energy: -335.926 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.646 local terms energy: -183.891779 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -29.728 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: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -503.019255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.019255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.019255 (E_RNA) where: Base-Base interactions energy: -324.632 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.810 local terms energy: -177.576881 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -33.363 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: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -414.635079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.635079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.635079 (E_RNA) where: Base-Base interactions energy: -241.517 where: short stacking energy: -118.125 Base-Backbone interact. energy: -1.521 local terms energy: -171.596751 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -19.789 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: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -337.409182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.409182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.409182 (E_RNA) where: Base-Base interactions energy: -163.473 where: short stacking energy: -100.894 Base-Backbone interact. energy: -0.362 local terms energy: -173.573634 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -15.416 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: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -280.406158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.406158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.406158 (E_RNA) where: Base-Base interactions energy: -133.463 where: short stacking energy: -75.282 Base-Backbone interact. energy: -2.240 local terms energy: -144.703201 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -4.409 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: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -826.328121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.328121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.328121 (E_RNA) where: Base-Base interactions energy: -562.354 where: short stacking energy: -262.787 Base-Backbone interact. energy: -0.735 local terms energy: -263.239448 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -77.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -806.637069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.637069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.637069 (E_RNA) where: Base-Base interactions energy: -546.752 where: short stacking energy: -249.795 Base-Backbone interact. energy: -2.939 local terms energy: -256.945402 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -74.223 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: 55 Temperature: 1.000000 Total energy: -719.637249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.637249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.637249 (E_RNA) where: Base-Base interactions energy: -472.417 where: short stacking energy: -216.549 Base-Backbone interact. energy: -0.446 local terms energy: -246.773691 where: bonds (distance) C4'-P energy: -52.048 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -53.187 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -54.714 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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -709.082917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.082917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.082917 (E_RNA) where: Base-Base interactions energy: -493.493 where: short stacking energy: -211.585 Base-Backbone interact. energy: -0.768 local terms energy: -214.822352 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -52.377 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: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -707.411749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.411749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.411749 (E_RNA) where: Base-Base interactions energy: -489.945 where: short stacking energy: -204.192 Base-Backbone interact. energy: -0.214 local terms energy: -217.252391 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -52.637 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: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -525.834085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.834085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.834085 (E_RNA) where: Base-Base interactions energy: -323.080 where: short stacking energy: -149.357 Base-Backbone interact. energy: -0.387 local terms energy: -202.367101 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -32.215 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: 55 Temperature: 1.200000 Total energy: -531.846081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.846081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.846081 (E_RNA) where: Base-Base interactions energy: -318.928 where: short stacking energy: -160.322 Base-Backbone interact. energy: -1.326 local terms energy: -211.592189 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -35.331 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: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -422.705557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.705557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.705557 (E_RNA) where: Base-Base interactions energy: -257.948 where: short stacking energy: -137.187 Base-Backbone interact. energy: -1.488 local terms energy: -163.269815 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -21.965 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: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -336.332699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.332699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.332699 (E_RNA) where: Base-Base interactions energy: -182.468 where: short stacking energy: -106.932 Base-Backbone interact. energy: -1.160 local terms energy: -152.704938 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -15.282 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: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -287.984996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.984996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.984996 (E_RNA) where: Base-Base interactions energy: -173.138 where: short stacking energy: -79.119 Base-Backbone interact. energy: -0.721 local terms energy: -114.125598 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: 14.571 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: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -821.212448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.212448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.212448 (E_RNA) where: Base-Base interactions energy: -556.360 where: short stacking energy: -246.004 Base-Backbone interact. energy: -1.028 local terms energy: -263.824321 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -68.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -829.722340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.722340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.722340 (E_RNA) where: Base-Base interactions energy: -559.878 where: short stacking energy: -236.744 Base-Backbone interact. energy: 4.684 local terms energy: -274.527989 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -72.403 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -724.907340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.907340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.907340 (E_RNA) where: Base-Base interactions energy: -502.769 where: short stacking energy: -198.757 Base-Backbone interact. energy: -0.855 local terms energy: -221.283360 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -49.692 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: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -736.880863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.880863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.880863 (E_RNA) where: Base-Base interactions energy: -520.493 where: short stacking energy: -229.905 Base-Backbone interact. energy: -1.122 local terms energy: -215.265749 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -54.145 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: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -697.659046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.659046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.659046 (E_RNA) where: Base-Base interactions energy: -483.423 where: short stacking energy: -201.856 Base-Backbone interact. energy: 0.974 local terms energy: -215.209799 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -47.593 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: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -484.421796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.421796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.421796 (E_RNA) where: Base-Base interactions energy: -300.226 where: short stacking energy: -145.072 Base-Backbone interact. energy: 0.704 local terms energy: -184.900003 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -46.129 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -24.465 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: 56 Temperature: 1.200000 Total energy: -498.849889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.849889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.849889 (E_RNA) where: Base-Base interactions energy: -313.583 where: short stacking energy: -145.022 Base-Backbone interact. energy: 1.271 local terms energy: -186.538050 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -34.456 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: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -402.261897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.261897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.261897 (E_RNA) where: Base-Base interactions energy: -237.017 where: short stacking energy: -122.634 Base-Backbone interact. energy: 0.382 local terms energy: -165.626784 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -18.977 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: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -331.228555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.228555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.228555 (E_RNA) where: Base-Base interactions energy: -173.999 where: short stacking energy: -107.505 Base-Backbone interact. energy: -2.441 local terms energy: -154.788471 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -4.729 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: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -233.114794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.114794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.114794 (E_RNA) where: Base-Base interactions energy: -92.729 where: short stacking energy: -55.533 Base-Backbone interact. energy: 0.808 local terms energy: -141.193755 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -2.273 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: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -813.297932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.297932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.297932 (E_RNA) where: Base-Base interactions energy: -560.722 where: short stacking energy: -249.343 Base-Backbone interact. energy: -1.271 local terms energy: -251.304899 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -69.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -794.389101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.389101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.389101 (E_RNA) where: Base-Base interactions energy: -544.902 where: short stacking energy: -233.653 Base-Backbone interact. energy: 0.854 local terms energy: -250.340739 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -69.141 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: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -722.868507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.868507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.868507 (E_RNA) where: Base-Base interactions energy: -485.720 where: short stacking energy: -211.827 Base-Backbone interact. energy: 0.952 local terms energy: -238.100164 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -48.653 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: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -710.996623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.996623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.996623 (E_RNA) where: Base-Base interactions energy: -493.758 where: short stacking energy: -208.545 Base-Backbone interact. energy: -1.119 local terms energy: -216.119794 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -53.393 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: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -693.004805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.004805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.004805 (E_RNA) where: Base-Base interactions energy: -472.263 where: short stacking energy: -209.296 Base-Backbone interact. energy: -1.124 local terms energy: -219.617779 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -61.299 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: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -501.200459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.200459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.200459 (E_RNA) where: Base-Base interactions energy: -312.604 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.324 local terms energy: -188.272267 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -39.380 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: 57 Temperature: 1.200000 Total energy: -510.131826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.131826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.131826 (E_RNA) where: Base-Base interactions energy: -325.868 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.251 local terms energy: -184.013120 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -41.843 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: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -341.624141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.624141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.624141 (E_RNA) where: Base-Base interactions energy: -197.140 where: short stacking energy: -102.863 Base-Backbone interact. energy: 0.175 local terms energy: -144.659084 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: 1.595 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: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -382.350443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.350443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.350443 (E_RNA) where: Base-Base interactions energy: -203.286 where: short stacking energy: -97.873 Base-Backbone interact. energy: -2.068 local terms energy: -176.996298 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -15.830 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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -253.561901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.561901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.561901 (E_RNA) where: Base-Base interactions energy: -102.431 where: short stacking energy: -69.937 Base-Backbone interact. energy: -0.824 local terms energy: -150.306970 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: 2.324 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: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -804.748601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.748601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.748601 (E_RNA) where: Base-Base interactions energy: -544.335 where: short stacking energy: -233.782 Base-Backbone interact. energy: -0.286 local terms energy: -260.127869 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -78.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -794.933888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.933888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.933888 (E_RNA) where: Base-Base interactions energy: -541.010 where: short stacking energy: -245.491 Base-Backbone interact. energy: -1.652 local terms energy: -252.271927 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -56.805 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -62.905 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: 58 Temperature: 1.000000 Total energy: -736.214468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.214468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.214468 (E_RNA) where: Base-Base interactions energy: -509.694 where: short stacking energy: -214.230 Base-Backbone interact. energy: 0.163 local terms energy: -226.682956 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -54.570 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: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -715.235894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.235894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.235894 (E_RNA) where: Base-Base interactions energy: -487.567 where: short stacking energy: -208.144 Base-Backbone interact. energy: -3.014 local terms energy: -224.654658 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -57.506 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: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -701.141194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.141194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.141194 (E_RNA) where: Base-Base interactions energy: -482.029 where: short stacking energy: -210.930 Base-Backbone interact. energy: -1.738 local terms energy: -217.373436 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -55.642 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: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -481.779110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.779110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.779110 (E_RNA) where: Base-Base interactions energy: -294.428 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.589 local terms energy: -186.762550 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -27.890 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: 58 Temperature: 1.200000 Total energy: -524.189479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.189479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.189479 (E_RNA) where: Base-Base interactions energy: -347.678 where: short stacking energy: -164.543 Base-Backbone interact. energy: 0.115 local terms energy: -176.626635 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -34.903 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: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -370.287424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.287424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.287424 (E_RNA) where: Base-Base interactions energy: -212.152 where: short stacking energy: -101.386 Base-Backbone interact. energy: -0.254 local terms energy: -157.881292 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -11.819 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: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -369.949588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.949588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.949588 (E_RNA) where: Base-Base interactions energy: -200.713 where: short stacking energy: -101.928 Base-Backbone interact. energy: 1.577 local terms energy: -170.812808 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -18.858 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: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -236.220255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.220255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.220255 (E_RNA) where: Base-Base interactions energy: -83.289 where: short stacking energy: -77.775 Base-Backbone interact. energy: -1.027 local terms energy: -151.904272 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -7.498 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: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -823.927612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.927612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.927612 (E_RNA) where: Base-Base interactions energy: -553.429 where: short stacking energy: -234.070 Base-Backbone interact. energy: -1.738 local terms energy: -268.761480 where: bonds (distance) C4'-P energy: -52.585 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -68.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -787.428295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.428295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.428295 (E_RNA) where: Base-Base interactions energy: -527.408 where: short stacking energy: -239.463 Base-Backbone interact. energy: -1.012 local terms energy: -259.007498 where: bonds (distance) C4'-P energy: -55.275 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -68.810 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: 59 Temperature: 1.000000 Total energy: -773.471222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.471222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.471222 (E_RNA) where: Base-Base interactions energy: -542.593 where: short stacking energy: -229.415 Base-Backbone interact. energy: -0.314 local terms energy: -230.564542 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -55.224 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: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -710.491513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.491513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.491513 (E_RNA) where: Base-Base interactions energy: -467.482 where: short stacking energy: -196.602 Base-Backbone interact. energy: -3.511 local terms energy: -239.498502 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -59.727 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: 59 Temperature: 1.100000 Total energy: -691.072276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.072276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.072276 (E_RNA) where: Base-Base interactions energy: -473.882 where: short stacking energy: -202.419 Base-Backbone interact. energy: -1.630 local terms energy: -215.559482 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -45.613 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: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -508.828513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.828513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.828513 (E_RNA) where: Base-Base interactions energy: -315.544 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.800 local terms energy: -192.485367 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -42.271 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: 59 Temperature: 1.200000 Total energy: -483.157553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.157553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.157553 (E_RNA) where: Base-Base interactions energy: -296.557 where: short stacking energy: -135.967 Base-Backbone interact. energy: -0.227 local terms energy: -186.373022 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -31.506 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: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -417.803698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.803698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.803698 (E_RNA) where: Base-Base interactions energy: -223.848 where: short stacking energy: -124.089 Base-Backbone interact. energy: 0.040 local terms energy: -193.995136 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -29.137 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: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -429.771008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.771008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.771008 (E_RNA) where: Base-Base interactions energy: -279.752 where: short stacking energy: -119.629 Base-Backbone interact. energy: -0.020 local terms energy: -149.999730 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -11.969 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: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -206.098338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.098338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.098338 (E_RNA) where: Base-Base interactions energy: -73.258 where: short stacking energy: -67.094 Base-Backbone interact. energy: 4.152 local terms energy: -136.992326 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: 5.572 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: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -808.866271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.866271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.866271 (E_RNA) where: Base-Base interactions energy: -559.860 where: short stacking energy: -237.161 Base-Backbone interact. energy: -0.399 local terms energy: -248.607401 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -70.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -783.268975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.268975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.268975 (E_RNA) where: Base-Base interactions energy: -527.056 where: short stacking energy: -243.540 Base-Backbone interact. energy: -0.963 local terms energy: -255.250370 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -67.506 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: 60 Temperature: 1.000000 Total energy: -763.963263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.963263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.963263 (E_RNA) where: Base-Base interactions energy: -530.203 where: short stacking energy: -210.776 Base-Backbone interact. energy: -1.864 local terms energy: -231.895597 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -57.051 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: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -717.324465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.324465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.324465 (E_RNA) where: Base-Base interactions energy: -473.747 where: short stacking energy: -207.451 Base-Backbone interact. energy: -1.204 local terms energy: -242.373254 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -65.428 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: 60 Temperature: 1.100000 Total energy: -705.833886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.833886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.833886 (E_RNA) where: Base-Base interactions energy: -503.473 where: short stacking energy: -202.097 Base-Backbone interact. energy: -0.537 local terms energy: -201.824021 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -52.896 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: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -514.051846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.051846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.051846 (E_RNA) where: Base-Base interactions energy: -333.206 where: short stacking energy: -150.936 Base-Backbone interact. energy: 0.394 local terms energy: -181.239157 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -25.882 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: 60 Temperature: 1.200000 Total energy: -528.308459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.308459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.308459 (E_RNA) where: Base-Base interactions energy: -333.756 where: short stacking energy: -147.541 Base-Backbone interact. energy: -1.539 local terms energy: -193.013691 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -34.378 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: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -396.123148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.123148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.123148 (E_RNA) where: Base-Base interactions energy: -208.176 where: short stacking energy: -113.121 Base-Backbone interact. energy: 0.612 local terms energy: -188.558861 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -31.179 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: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -426.216247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.216247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.216247 (E_RNA) where: Base-Base interactions energy: -268.801 where: short stacking energy: -110.371 Base-Backbone interact. energy: -3.402 local terms energy: -154.012871 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -16.177 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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -249.941985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.941985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.941985 (E_RNA) where: Base-Base interactions energy: -90.849 where: short stacking energy: -81.640 Base-Backbone interact. energy: -1.729 local terms energy: -157.364437 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: 5.011 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: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -835.461973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.461973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.461973 (E_RNA) where: Base-Base interactions energy: -567.838 where: short stacking energy: -242.697 Base-Backbone interact. energy: -0.073 local terms energy: -267.551388 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -69.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -768.615159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.615159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.615159 (E_RNA) where: Base-Base interactions energy: -536.424 where: short stacking energy: -213.290 Base-Backbone interact. energy: -0.867 local terms energy: -231.323868 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -51.390 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: 61 Temperature: 1.000000 Total energy: -769.856019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.856019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.856019 (E_RNA) where: Base-Base interactions energy: -515.018 where: short stacking energy: -230.249 Base-Backbone interact. energy: 0.466 local terms energy: -255.304618 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -67.777 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: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -709.880249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.880249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.880249 (E_RNA) where: Base-Base interactions energy: -493.906 where: short stacking energy: -203.334 Base-Backbone interact. energy: -0.872 local terms energy: -215.101923 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -55.600 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: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -717.050192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.050192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.050192 (E_RNA) where: Base-Base interactions energy: -477.483 where: short stacking energy: -211.946 Base-Backbone interact. energy: -0.735 local terms energy: -238.832528 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -59.555 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -534.227365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.227365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.227365 (E_RNA) where: Base-Base interactions energy: -333.657 where: short stacking energy: -161.351 Base-Backbone interact. energy: 0.704 local terms energy: -201.274504 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -31.647 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: 61 Temperature: 1.200000 Total energy: -555.090400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.090400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.090400 (E_RNA) where: Base-Base interactions energy: -359.996 where: short stacking energy: -143.522 Base-Backbone interact. energy: -0.946 local terms energy: -194.147847 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -32.744 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: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -380.251339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.251339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.251339 (E_RNA) where: Base-Base interactions energy: -217.014 where: short stacking energy: -109.528 Base-Backbone interact. energy: 1.286 local terms energy: -164.523223 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -15.036 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: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -440.149749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.149749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.149749 (E_RNA) where: Base-Base interactions energy: -264.094 where: short stacking energy: -118.547 Base-Backbone interact. energy: -1.589 local terms energy: -174.467143 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -17.942 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: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -209.059075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.059075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.059075 (E_RNA) where: Base-Base interactions energy: -84.094 where: short stacking energy: -69.503 Base-Backbone interact. energy: 1.234 local terms energy: -126.198692 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: 1.213 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: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -845.293966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.293966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.293966 (E_RNA) where: Base-Base interactions energy: -574.669 where: short stacking energy: -251.113 Base-Backbone interact. energy: -0.582 local terms energy: -270.043562 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -58.324 flat angles P-C4'-P energy: -43.588 tors. eta vs tors. theta energy: -71.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -778.403200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.403200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.403200 (E_RNA) where: Base-Base interactions energy: -544.176 where: short stacking energy: -222.799 Base-Backbone interact. energy: -0.429 local terms energy: -233.798429 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -58.980 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -751.957860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.957860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.957860 (E_RNA) where: Base-Base interactions energy: -537.777 where: short stacking energy: -205.415 Base-Backbone interact. energy: -1.068 local terms energy: -213.112905 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -53.183 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: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -761.770456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.770456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.770456 (E_RNA) where: Base-Base interactions energy: -511.380 where: short stacking energy: -234.017 Base-Backbone interact. energy: -0.681 local terms energy: -249.708977 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -70.182 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: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -693.232960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.232960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.232960 (E_RNA) where: Base-Base interactions energy: -474.887 where: short stacking energy: -210.209 Base-Backbone interact. energy: 0.578 local terms energy: -218.923993 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -63.520 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: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -536.272326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.272326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.272326 (E_RNA) where: Base-Base interactions energy: -337.565 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.905 local terms energy: -197.802536 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -42.286 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: 62 Temperature: 1.200000 Total energy: -552.902262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.902262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.902262 (E_RNA) where: Base-Base interactions energy: -371.973 where: short stacking energy: -162.088 Base-Backbone interact. energy: -1.130 local terms energy: -179.799180 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -20.861 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: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -354.956384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.956384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.956384 (E_RNA) where: Base-Base interactions energy: -209.533 where: short stacking energy: -133.257 Base-Backbone interact. energy: -0.974 local terms energy: -144.449095 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -20.521 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: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -491.341307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.341307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.341307 (E_RNA) where: Base-Base interactions energy: -316.514 where: short stacking energy: -137.590 Base-Backbone interact. energy: 0.019 local terms energy: -174.845954 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -28.857 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: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -204.549990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.549990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.549990 (E_RNA) where: Base-Base interactions energy: -79.717 where: short stacking energy: -54.888 Base-Backbone interact. energy: -0.899 local terms energy: -123.934003 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: 8.844 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: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -812.798407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.798407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.798407 (E_RNA) where: Base-Base interactions energy: -551.579 where: short stacking energy: -240.506 Base-Backbone interact. energy: -0.665 local terms energy: -260.554106 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -72.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -799.965687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.965687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.965687 (E_RNA) where: Base-Base interactions energy: -547.375 where: short stacking energy: -218.637 Base-Backbone interact. energy: 0.386 local terms energy: -252.977103 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -59.267 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: 63 Temperature: 1.000000 Total energy: -781.303428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.303428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.303428 (E_RNA) where: Base-Base interactions energy: -549.571 where: short stacking energy: -229.623 Base-Backbone interact. energy: 1.218 local terms energy: -232.950247 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -55.023 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: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -722.868808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.868808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.868808 (E_RNA) where: Base-Base interactions energy: -493.373 where: short stacking energy: -207.658 Base-Backbone interact. energy: -0.704 local terms energy: -228.791889 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -62.732 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: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -702.086813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.086813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.086813 (E_RNA) where: Base-Base interactions energy: -465.851 where: short stacking energy: -208.439 Base-Backbone interact. energy: -0.857 local terms energy: -235.378308 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -56.473 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: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -596.835477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.835477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.835477 (E_RNA) where: Base-Base interactions energy: -384.564 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.626 local terms energy: -211.645263 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -45.667 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: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -504.693895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.693895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.693895 (E_RNA) where: Base-Base interactions energy: -305.928 where: short stacking energy: -153.750 Base-Backbone interact. energy: -1.465 local terms energy: -197.300285 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -32.667 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: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -491.842348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.842348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.842348 (E_RNA) where: Base-Base interactions energy: -296.856 where: short stacking energy: -146.599 Base-Backbone interact. energy: -0.229 local terms energy: -194.757282 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -27.784 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: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -368.130052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.130052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.130052 (E_RNA) where: Base-Base interactions energy: -221.702 where: short stacking energy: -129.043 Base-Backbone interact. energy: -0.704 local terms energy: -145.724153 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -26.157 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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -218.115957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.115957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.115957 (E_RNA) where: Base-Base interactions energy: -75.068 where: short stacking energy: -70.221 Base-Backbone interact. energy: 1.754 local terms energy: -144.801913 where: bonds (distance) C4'-P energy: -35.874 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -0.443 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: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -830.833057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.833057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.833057 (E_RNA) where: Base-Base interactions energy: -568.187 where: short stacking energy: -257.953 Base-Backbone interact. energy: -0.567 local terms energy: -262.078475 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -75.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -778.704677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.704677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.704677 (E_RNA) where: Base-Base interactions energy: -539.179 where: short stacking energy: -210.174 Base-Backbone interact. energy: -0.836 local terms energy: -238.689771 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -59.701 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: 64 Temperature: 1.000000 Total energy: -743.168897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.168897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.168897 (E_RNA) where: Base-Base interactions energy: -517.296 where: short stacking energy: -234.766 Base-Backbone interact. energy: -0.102 local terms energy: -225.770714 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -61.420 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: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -768.863546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.863546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.863546 (E_RNA) where: Base-Base interactions energy: -545.794 where: short stacking energy: -236.799 Base-Backbone interact. energy: -0.707 local terms energy: -222.362697 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -53.289 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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -695.214057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.214057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.214057 (E_RNA) where: Base-Base interactions energy: -464.055 where: short stacking energy: -194.954 Base-Backbone interact. energy: -1.427 local terms energy: -229.731942 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -49.544 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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -605.209545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.209545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.209545 (E_RNA) where: Base-Base interactions energy: -394.685 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.422 local terms energy: -210.102992 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -39.978 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: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -512.941926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.941926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.941926 (E_RNA) where: Base-Base interactions energy: -325.057 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.787 local terms energy: -187.097114 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -33.821 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: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -489.954872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.954872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.954872 (E_RNA) where: Base-Base interactions energy: -317.632 where: short stacking energy: -144.554 Base-Backbone interact. energy: -0.087 local terms energy: -172.236644 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -35.703 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: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -404.495761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.495761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.495761 (E_RNA) where: Base-Base interactions energy: -260.761 where: short stacking energy: -135.776 Base-Backbone interact. energy: -1.872 local terms energy: -141.862891 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -20.909 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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -228.178207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.178207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.178207 (E_RNA) where: Base-Base interactions energy: -98.341 where: short stacking energy: -68.748 Base-Backbone interact. energy: -2.953 local terms energy: -126.884495 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: 9.515 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: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -829.297731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.297731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.297731 (E_RNA) where: Base-Base interactions energy: -578.010 where: short stacking energy: -260.482 Base-Backbone interact. energy: 0.067 local terms energy: -251.354338 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -72.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -788.341405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.341405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.341405 (E_RNA) where: Base-Base interactions energy: -550.809 where: short stacking energy: -216.700 Base-Backbone interact. energy: -0.526 local terms energy: -237.006988 where: bonds (distance) C4'-P energy: -52.457 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -37.764 tors. eta vs tors. theta energy: -55.050 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: 65 Temperature: 1.000000 Total energy: -761.813409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.813409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.813409 (E_RNA) where: Base-Base interactions energy: -505.093 where: short stacking energy: -221.056 Base-Backbone interact. energy: -0.557 local terms energy: -256.163007 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -65.387 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: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -727.719102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.719102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.719102 (E_RNA) where: Base-Base interactions energy: -503.679 where: short stacking energy: -206.446 Base-Backbone interact. energy: -0.307 local terms energy: -223.732935 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -48.443 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: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -736.010324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.010324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.010324 (E_RNA) where: Base-Base interactions energy: -508.144 where: short stacking energy: -185.755 Base-Backbone interact. energy: -0.210 local terms energy: -227.656916 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -46.047 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: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -581.284986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.284986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.284986 (E_RNA) where: Base-Base interactions energy: -390.332 where: short stacking energy: -159.016 Base-Backbone interact. energy: 2.371 local terms energy: -193.324731 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -35.154 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -490.469780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.469780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.469780 (E_RNA) where: Base-Base interactions energy: -287.332 where: short stacking energy: -148.179 Base-Backbone interact. energy: -0.546 local terms energy: -202.591204 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -32.987 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: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -463.560463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.560463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.560463 (E_RNA) where: Base-Base interactions energy: -296.593 where: short stacking energy: -137.920 Base-Backbone interact. energy: -1.228 local terms energy: -165.738928 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -23.349 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: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -393.425834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.425834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.425834 (E_RNA) where: Base-Base interactions energy: -248.875 where: short stacking energy: -105.482 Base-Backbone interact. energy: 3.012 local terms energy: -147.563331 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -7.211 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: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -232.820912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.820912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.820912 (E_RNA) where: Base-Base interactions energy: -104.486 where: short stacking energy: -78.275 Base-Backbone interact. energy: -1.401 local terms energy: -126.933343 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: 3.032 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: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -835.308088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.308088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.308088 (E_RNA) where: Base-Base interactions energy: -575.786 where: short stacking energy: -261.240 Base-Backbone interact. energy: -0.786 local terms energy: -258.736922 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -74.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -754.628325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.628325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.628325 (E_RNA) where: Base-Base interactions energy: -519.417 where: short stacking energy: -209.673 Base-Backbone interact. energy: 0.848 local terms energy: -236.059474 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -54.390 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -47.858 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: 66 Temperature: 1.000000 Total energy: -750.033400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.033400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.033400 (E_RNA) where: Base-Base interactions energy: -522.879 where: short stacking energy: -234.932 Base-Backbone interact. energy: -0.912 local terms energy: -226.242408 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -56.960 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: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -738.206419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.206419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.206419 (E_RNA) where: Base-Base interactions energy: -496.247 where: short stacking energy: -224.996 Base-Backbone interact. energy: -0.612 local terms energy: -241.347654 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -62.110 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: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -715.278887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.278887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.278887 (E_RNA) where: Base-Base interactions energy: -495.868 where: short stacking energy: -206.876 Base-Backbone interact. energy: 3.584 local terms energy: -222.994587 where: bonds (distance) C4'-P energy: -45.196 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -56.213 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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -580.294396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.294396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294396 (E_RNA) where: Base-Base interactions energy: -375.751 where: short stacking energy: -169.500 Base-Backbone interact. energy: 1.294 local terms energy: -205.837661 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -35.293 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: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -511.345706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.345706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.345706 (E_RNA) where: Base-Base interactions energy: -323.254 where: short stacking energy: -146.356 Base-Backbone interact. energy: -0.523 local terms energy: -187.568755 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -33.266 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: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -497.900322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.900322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.900322 (E_RNA) where: Base-Base interactions energy: -318.184 where: short stacking energy: -144.509 Base-Backbone interact. energy: 2.157 local terms energy: -181.873483 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -31.664 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: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -399.268772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.268772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.268772 (E_RNA) where: Base-Base interactions energy: -245.215 where: short stacking energy: -126.835 Base-Backbone interact. energy: 0.248 local terms energy: -154.301195 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -30.803 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: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -238.498350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.498350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.498350 (E_RNA) where: Base-Base interactions energy: -101.403 where: short stacking energy: -68.707 Base-Backbone interact. energy: -1.137 local terms energy: -135.958326 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: 2.282 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: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -831.140293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.140293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.140293 (E_RNA) where: Base-Base interactions energy: -561.932 where: short stacking energy: -244.056 Base-Backbone interact. energy: -2.917 local terms energy: -266.291538 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -70.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -784.173704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.173704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.173704 (E_RNA) where: Base-Base interactions energy: -527.345 where: short stacking energy: -247.724 Base-Backbone interact. energy: -0.742 local terms energy: -256.086272 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -69.956 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -739.615813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.615813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.615813 (E_RNA) where: Base-Base interactions energy: -508.047 where: short stacking energy: -202.215 Base-Backbone interact. energy: 1.779 local terms energy: -233.348349 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -51.689 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: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -755.648787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.648787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.648787 (E_RNA) where: Base-Base interactions energy: -508.362 where: short stacking energy: -234.023 Base-Backbone interact. energy: -0.682 local terms energy: -246.604757 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -61.714 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: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -698.427588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.427588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.427588 (E_RNA) where: Base-Base interactions energy: -486.162 where: short stacking energy: -226.557 Base-Backbone interact. energy: -0.214 local terms energy: -212.051718 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -49.518 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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -528.482412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.482412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.482412 (E_RNA) where: Base-Base interactions energy: -336.708 where: short stacking energy: -152.938 Base-Backbone interact. energy: 1.064 local terms energy: -192.838932 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -43.817 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: 67 Temperature: 1.200000 Total energy: -504.313895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.313895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.313895 (E_RNA) where: Base-Base interactions energy: -316.935 where: short stacking energy: -147.813 Base-Backbone interact. energy: -2.192 local terms energy: -185.186223 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -31.891 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: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -492.672400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.672400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.672400 (E_RNA) where: Base-Base interactions energy: -299.713 where: short stacking energy: -135.845 Base-Backbone interact. energy: -1.071 local terms energy: -191.888305 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -30.980 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: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -392.852027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.852027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.852027 (E_RNA) where: Base-Base interactions energy: -217.582 where: short stacking energy: -120.008 Base-Backbone interact. energy: -0.933 local terms energy: -174.337883 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -16.093 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: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -228.710948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.710948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.710948 (E_RNA) where: Base-Base interactions energy: -98.025 where: short stacking energy: -76.387 Base-Backbone interact. energy: -0.539 local terms energy: -130.147328 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: 0.408 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: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -802.253280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.253280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.253280 (E_RNA) where: Base-Base interactions energy: -536.611 where: short stacking energy: -241.770 Base-Backbone interact. energy: -0.415 local terms energy: -265.226674 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -75.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -809.557980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.557980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.557980 (E_RNA) where: Base-Base interactions energy: -547.583 where: short stacking energy: -242.674 Base-Backbone interact. energy: -0.680 local terms energy: -261.294992 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -73.476 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: 68 Temperature: 1.000000 Total energy: -771.303529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.303529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.303529 (E_RNA) where: Base-Base interactions energy: -512.681 where: short stacking energy: -233.064 Base-Backbone interact. energy: -0.498 local terms energy: -258.124122 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -64.065 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: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -728.258310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.258310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.258310 (E_RNA) where: Base-Base interactions energy: -499.801 where: short stacking energy: -197.770 Base-Backbone interact. energy: 0.157 local terms energy: -228.614187 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -51.152 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -50.892 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: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -695.036704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.036704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.036704 (E_RNA) where: Base-Base interactions energy: -476.158 where: short stacking energy: -207.000 Base-Backbone interact. energy: -0.940 local terms energy: -217.938506 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -55.984 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: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -547.798418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.798418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.798418 (E_RNA) where: Base-Base interactions energy: -355.702 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.588 local terms energy: -191.508567 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -37.798 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: 68 Temperature: 1.200000 Total energy: -539.583820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.583820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.583820 (E_RNA) where: Base-Base interactions energy: -344.161 where: short stacking energy: -151.705 Base-Backbone interact. energy: -1.648 local terms energy: -193.774612 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -36.017 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: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -484.843096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.843096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.843096 (E_RNA) where: Base-Base interactions energy: -311.499 where: short stacking energy: -128.633 Base-Backbone interact. energy: -1.121 local terms energy: -172.223960 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -19.429 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: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -389.409911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.409911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.409911 (E_RNA) where: Base-Base interactions energy: -239.749 where: short stacking energy: -91.731 Base-Backbone interact. energy: 0.320 local terms energy: -149.981597 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -17.127 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: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -221.816231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.816231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.816231 (E_RNA) where: Base-Base interactions energy: -90.847 where: short stacking energy: -67.664 Base-Backbone interact. energy: -0.679 local terms energy: -130.290379 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: 3.550 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: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -803.767244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.767244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.767244 (E_RNA) where: Base-Base interactions energy: -541.529 where: short stacking energy: -253.214 Base-Backbone interact. energy: -1.360 local terms energy: -260.878356 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -75.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -803.321095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.321095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.321095 (E_RNA) where: Base-Base interactions energy: -548.704 where: short stacking energy: -231.969 Base-Backbone interact. energy: -0.401 local terms energy: -254.215536 where: bonds (distance) C4'-P energy: -54.057 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -66.407 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: 69 Temperature: 1.000000 Total energy: -749.510426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.510426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.510426 (E_RNA) where: Base-Base interactions energy: -518.155 where: short stacking energy: -214.916 Base-Backbone interact. energy: 2.154 local terms energy: -233.509135 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -55.499 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: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -756.154483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.154483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.154483 (E_RNA) where: Base-Base interactions energy: -535.392 where: short stacking energy: -212.457 Base-Backbone interact. energy: 0.013 local terms energy: -220.775071 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -58.513 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: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -702.942437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.942437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.942437 (E_RNA) where: Base-Base interactions energy: -453.079 where: short stacking energy: -191.764 Base-Backbone interact. energy: -2.052 local terms energy: -247.811553 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -58.441 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: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -533.969792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.969792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.969792 (E_RNA) where: Base-Base interactions energy: -338.178 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.661 local terms energy: -195.130794 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -31.100 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: 69 Temperature: 1.200000 Total energy: -476.430303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.430303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.430303 (E_RNA) where: Base-Base interactions energy: -301.627 where: short stacking energy: -144.899 Base-Backbone interact. energy: 2.184 local terms energy: -176.986409 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -35.650 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: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -469.086398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.086398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.086398 (E_RNA) where: Base-Base interactions energy: -296.588 where: short stacking energy: -142.342 Base-Backbone interact. energy: -0.913 local terms energy: -171.585072 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -32.471 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: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -391.695478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.695478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.695478 (E_RNA) where: Base-Base interactions energy: -218.354 where: short stacking energy: -119.616 Base-Backbone interact. energy: -0.817 local terms energy: -172.524153 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -24.254 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: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -207.202208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.202208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.202208 (E_RNA) where: Base-Base interactions energy: -62.963 where: short stacking energy: -50.230 Base-Backbone interact. energy: 3.220 local terms energy: -147.459768 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: 6.163 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: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -848.032228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.032228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.032228 (E_RNA) where: Base-Base interactions energy: -587.521 where: short stacking energy: -261.119 Base-Backbone interact. energy: -1.600 local terms energy: -258.911317 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -51.930 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -62.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -785.503336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.503336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.503336 (E_RNA) where: Base-Base interactions energy: -534.874 where: short stacking energy: -248.338 Base-Backbone interact. energy: -0.492 local terms energy: -250.136938 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -72.242 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: 70 Temperature: 1.000000 Total energy: -749.738788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.738788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.738788 (E_RNA) where: Base-Base interactions energy: -506.225 where: short stacking energy: -225.665 Base-Backbone interact. energy: -0.861 local terms energy: -242.652430 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -62.322 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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -763.490200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.490200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.490200 (E_RNA) where: Base-Base interactions energy: -530.721 where: short stacking energy: -213.267 Base-Backbone interact. energy: -1.527 local terms energy: -231.242144 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -51.392 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: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -705.841643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.841643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.841643 (E_RNA) where: Base-Base interactions energy: -473.155 where: short stacking energy: -209.252 Base-Backbone interact. energy: 1.003 local terms energy: -233.689237 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -56.737 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: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -521.663300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.663300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.663300 (E_RNA) where: Base-Base interactions energy: -320.623 where: short stacking energy: -155.580 Base-Backbone interact. energy: 0.388 local terms energy: -201.427853 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -26.437 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: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -455.360066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.360066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.360066 (E_RNA) where: Base-Base interactions energy: -265.011 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.719 local terms energy: -189.629673 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -23.771 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: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -354.054555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.054555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.054555 (E_RNA) where: Base-Base interactions energy: -191.042 where: short stacking energy: -111.388 Base-Backbone interact. energy: -0.643 local terms energy: -162.369239 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -12.529 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: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -383.926098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.926098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.926098 (E_RNA) where: Base-Base interactions energy: -214.401 where: short stacking energy: -98.168 Base-Backbone interact. energy: -1.141 local terms energy: -168.384399 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -13.644 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: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -204.874901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.874901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.874901 (E_RNA) where: Base-Base interactions energy: -72.487 where: short stacking energy: -63.313 Base-Backbone interact. energy: -0.592 local terms energy: -131.796096 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: 1.511 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: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -831.423651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.423651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.423651 (E_RNA) where: Base-Base interactions energy: -577.570 where: short stacking energy: -242.247 Base-Backbone interact. energy: -0.991 local terms energy: -252.863062 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -75.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -776.084253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.084253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.084253 (E_RNA) where: Base-Base interactions energy: -530.720 where: short stacking energy: -235.776 Base-Backbone interact. energy: -0.791 local terms energy: -244.573208 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -67.478 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: 71 Temperature: 1.000000 Total energy: -753.944635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.944635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.944635 (E_RNA) where: Base-Base interactions energy: -505.195 where: short stacking energy: -237.141 Base-Backbone interact. energy: -0.145 local terms energy: -248.604358 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -43.191 tors. eta vs tors. theta energy: -62.520 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: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -743.728037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.728037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.728037 (E_RNA) where: Base-Base interactions energy: -505.996 where: short stacking energy: -214.321 Base-Backbone interact. energy: -0.662 local terms energy: -237.070463 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -57.359 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: 71 Temperature: 1.100000 Total energy: -706.104891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.104891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.104891 (E_RNA) where: Base-Base interactions energy: -491.596 where: short stacking energy: -193.020 Base-Backbone interact. energy: -1.482 local terms energy: -213.026487 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -47.305 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: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -572.180181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.180181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.180181 (E_RNA) where: Base-Base interactions energy: -365.725 where: short stacking energy: -141.568 Base-Backbone interact. energy: -0.821 local terms energy: -205.634068 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -36.463 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: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -492.763818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.763818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.763818 (E_RNA) where: Base-Base interactions energy: -307.633 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.226 local terms energy: -184.904154 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -37.964 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: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -392.052314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.052314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.052314 (E_RNA) where: Base-Base interactions energy: -222.409 where: short stacking energy: -115.144 Base-Backbone interact. energy: -0.839 local terms energy: -168.804941 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -28.012 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: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -315.135936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.135936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.135936 (E_RNA) where: Base-Base interactions energy: -152.950 where: short stacking energy: -81.548 Base-Backbone interact. energy: 0.258 local terms energy: -162.444503 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -3.340 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: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -229.737949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.737949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.737949 (E_RNA) where: Base-Base interactions energy: -69.751 where: short stacking energy: -67.142 Base-Backbone interact. energy: -1.861 local terms energy: -158.126458 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -4.458 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: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -796.771274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.771274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.771274 (E_RNA) where: Base-Base interactions energy: -534.403 where: short stacking energy: -250.878 Base-Backbone interact. energy: -0.878 local terms energy: -261.490425 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -77.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -813.036695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.036695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.036695 (E_RNA) where: Base-Base interactions energy: -569.932 where: short stacking energy: -237.646 Base-Backbone interact. energy: 0.031 local terms energy: -243.135489 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -67.176 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: 72 Temperature: 1.000000 Total energy: -763.537956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.537956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.537956 (E_RNA) where: Base-Base interactions energy: -521.780 where: short stacking energy: -226.298 Base-Backbone interact. energy: -0.435 local terms energy: -241.323657 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -60.774 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: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -715.024897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.024897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.024897 (E_RNA) where: Base-Base interactions energy: -472.809 where: short stacking energy: -207.398 Base-Backbone interact. energy: -0.961 local terms energy: -241.254394 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -56.226 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: 72 Temperature: 1.100000 Total energy: -729.025638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.025638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.025638 (E_RNA) where: Base-Base interactions energy: -500.411 where: short stacking energy: -194.824 Base-Backbone interact. energy: -0.496 local terms energy: -228.118707 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -53.209 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: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -617.444482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.444482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.444482 (E_RNA) where: Base-Base interactions energy: -426.743 where: short stacking energy: -192.334 Base-Backbone interact. energy: -0.357 local terms energy: -190.344375 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.835 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: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -424.488345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.488345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.488345 (E_RNA) where: Base-Base interactions energy: -248.995 where: short stacking energy: -126.947 Base-Backbone interact. energy: -0.417 local terms energy: -175.077038 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -23.789 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: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -463.313230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.313230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.313230 (E_RNA) where: Base-Base interactions energy: -292.126 where: short stacking energy: -134.401 Base-Backbone interact. energy: -1.529 local terms energy: -169.657437 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -25.914 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: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -232.397322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.397322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.397322 (E_RNA) where: Base-Base interactions energy: -86.904 where: short stacking energy: -60.910 Base-Backbone interact. energy: -0.065 local terms energy: -145.427735 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -4.110 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: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -237.320371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.320371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.320371 (E_RNA) where: Base-Base interactions energy: -110.932 where: short stacking energy: -74.889 Base-Backbone interact. energy: -0.156 local terms energy: -126.232811 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: 8.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -805.213713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.213713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.213713 (E_RNA) where: Base-Base interactions energy: -550.063 where: short stacking energy: -239.555 Base-Backbone interact. energy: -0.155 local terms energy: -254.996480 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -55.159 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -69.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -803.480699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.480699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.480699 (E_RNA) where: Base-Base interactions energy: -543.549 where: short stacking energy: -232.773 Base-Backbone interact. energy: -1.295 local terms energy: -258.636389 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -56.089 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -66.901 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: 73 Temperature: 1.000000 Total energy: -762.159737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.159737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.159737 (E_RNA) where: Base-Base interactions energy: -504.851 where: short stacking energy: -222.496 Base-Backbone interact. energy: -1.202 local terms energy: -256.106474 where: bonds (distance) C4'-P energy: -57.571 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -65.288 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -720.635915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.635915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.635915 (E_RNA) where: Base-Base interactions energy: -488.005 where: short stacking energy: -203.231 Base-Backbone interact. energy: -2.682 local terms energy: -229.948883 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -54.921 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: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -692.064801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.064801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.064801 (E_RNA) where: Base-Base interactions energy: -456.519 where: short stacking energy: -180.777 Base-Backbone interact. energy: -0.464 local terms energy: -235.081191 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -49.239 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -607.618612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.618612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.618612 (E_RNA) where: Base-Base interactions energy: -399.565 where: short stacking energy: -174.291 Base-Backbone interact. energy: 0.447 local terms energy: -208.499944 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -44.744 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: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -410.342078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.342078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.342078 (E_RNA) where: Base-Base interactions energy: -240.770 where: short stacking energy: -125.905 Base-Backbone interact. energy: 6.338 local terms energy: -175.910242 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -11.334 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: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -462.887689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.887689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.887689 (E_RNA) where: Base-Base interactions energy: -278.202 where: short stacking energy: -123.223 Base-Backbone interact. energy: 1.047 local terms energy: -185.732852 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -14.951 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: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -235.918477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.918477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.918477 (E_RNA) where: Base-Base interactions energy: -103.597 where: short stacking energy: -92.884 Base-Backbone interact. energy: -2.599 local terms energy: -129.722055 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -4.750 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: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -226.241810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.241810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.241810 (E_RNA) where: Base-Base interactions energy: -86.391 where: short stacking energy: -79.022 Base-Backbone interact. energy: 1.600 local terms energy: -141.450659 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -0.573 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: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -838.283699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.283699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.283699 (E_RNA) where: Base-Base interactions energy: -585.997 where: short stacking energy: -251.855 Base-Backbone interact. energy: -1.349 local terms energy: -250.938410 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -69.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -787.760721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.760721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.760721 (E_RNA) where: Base-Base interactions energy: -545.518 where: short stacking energy: -246.643 Base-Backbone interact. energy: -0.875 local terms energy: -241.367069 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -66.355 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: 74 Temperature: 1.000000 Total energy: -766.346320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.346320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.346320 (E_RNA) where: Base-Base interactions energy: -516.037 where: short stacking energy: -232.598 Base-Backbone interact. energy: -0.715 local terms energy: -249.594692 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -60.673 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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -723.323930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.323930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.323930 (E_RNA) where: Base-Base interactions energy: -486.861 where: short stacking energy: -206.925 Base-Backbone interact. energy: -0.436 local terms energy: -236.026774 where: bonds (distance) C4'-P energy: -46.923 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -55.154 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: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -670.091440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.091440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.091440 (E_RNA) where: Base-Base interactions energy: -469.309 where: short stacking energy: -196.739 Base-Backbone interact. energy: -0.627 local terms energy: -200.155183 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -47.243 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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -587.035153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.035153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.035153 (E_RNA) where: Base-Base interactions energy: -383.066 where: short stacking energy: -182.684 Base-Backbone interact. energy: -0.742 local terms energy: -203.226532 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -40.101 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: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -502.563275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.563275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.563275 (E_RNA) where: Base-Base interactions energy: -301.427 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.936 local terms energy: -200.200262 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -40.984 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: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -400.043914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.043914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.043914 (E_RNA) where: Base-Base interactions energy: -235.324 where: short stacking energy: -123.215 Base-Backbone interact. energy: -1.725 local terms energy: -162.994462 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -20.839 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: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -240.782998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.782998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.782998 (E_RNA) where: Base-Base interactions energy: -105.667 where: short stacking energy: -71.780 Base-Backbone interact. energy: -0.058 local terms energy: -135.057155 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: 10.357 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: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -209.897621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.897621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.897621 (E_RNA) where: Base-Base interactions energy: -87.777 where: short stacking energy: -72.527 Base-Backbone interact. energy: 0.353 local terms energy: -122.473477 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -4.609 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: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -831.473388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.473388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.473388 (E_RNA) where: Base-Base interactions energy: -580.525 where: short stacking energy: -247.817 Base-Backbone interact. energy: -0.477 local terms energy: -250.471590 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -807.748228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.748228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.748228 (E_RNA) where: Base-Base interactions energy: -552.759 where: short stacking energy: -256.542 Base-Backbone interact. energy: -0.248 local terms energy: -254.741252 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -78.911 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: 75 Temperature: 1.000000 Total energy: -744.843311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.843311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.843311 (E_RNA) where: Base-Base interactions energy: -506.302 where: short stacking energy: -225.778 Base-Backbone interact. energy: -1.780 local terms energy: -236.761245 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -59.995 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: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -709.984813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.984813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.984813 (E_RNA) where: Base-Base interactions energy: -487.614 where: short stacking energy: -212.863 Base-Backbone interact. energy: 0.906 local terms energy: -223.276922 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -53.534 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: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -668.593001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.593001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.593001 (E_RNA) where: Base-Base interactions energy: -451.584 where: short stacking energy: -200.885 Base-Backbone interact. energy: 0.857 local terms energy: -217.866645 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -54.863 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: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -619.940661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.940661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.940661 (E_RNA) where: Base-Base interactions energy: -414.432 where: short stacking energy: -185.967 Base-Backbone interact. energy: -1.500 local terms energy: -204.008694 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -46.439 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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -493.495510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.495510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.495510 (E_RNA) where: Base-Base interactions energy: -310.868 where: short stacking energy: -154.363 Base-Backbone interact. energy: 1.996 local terms energy: -184.623246 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -31.152 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: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -393.441866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.441866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.441866 (E_RNA) where: Base-Base interactions energy: -239.804 where: short stacking energy: -108.728 Base-Backbone interact. energy: -0.707 local terms energy: -152.930673 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -7.879 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: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -274.363096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.363096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.363096 (E_RNA) where: Base-Base interactions energy: -124.400 where: short stacking energy: -86.873 Base-Backbone interact. energy: -1.220 local terms energy: -148.742725 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -11.408 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: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -211.678995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.678995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.678995 (E_RNA) where: Base-Base interactions energy: -84.649 where: short stacking energy: -70.940 Base-Backbone interact. energy: 0.658 local terms energy: -127.687873 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -5.660 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: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -833.795574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.795574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.795574 (E_RNA) where: Base-Base interactions energy: -578.882 where: short stacking energy: -248.398 Base-Backbone interact. energy: -0.058 local terms energy: -254.856335 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -72.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -806.360109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.360109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.360109 (E_RNA) where: Base-Base interactions energy: -545.855 where: short stacking energy: -244.600 Base-Backbone interact. energy: -1.045 local terms energy: -259.459859 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -73.615 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: 76 Temperature: 1.000000 Total energy: -778.678701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.678701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.678701 (E_RNA) where: Base-Base interactions energy: -532.218 where: short stacking energy: -246.770 Base-Backbone interact. energy: 0.496 local terms energy: -246.956832 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -71.707 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: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -692.802345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.802345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.802345 (E_RNA) where: Base-Base interactions energy: -490.772 where: short stacking energy: -187.026 Base-Backbone interact. energy: -1.981 local terms energy: -200.049827 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -53.599 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: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -668.618626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.618626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.618626 (E_RNA) where: Base-Base interactions energy: -451.684 where: short stacking energy: -205.738 Base-Backbone interact. energy: 0.667 local terms energy: -217.600904 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -57.486 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -578.741725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.741725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.741725 (E_RNA) where: Base-Base interactions energy: -368.336 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.177 local terms energy: -210.228521 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -41.445 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -491.304683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.304683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.304683 (E_RNA) where: Base-Base interactions energy: -303.901 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.129 local terms energy: -187.273980 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -35.067 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: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -411.237964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.237964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.237964 (E_RNA) where: Base-Base interactions energy: -230.308 where: short stacking energy: -116.537 Base-Backbone interact. energy: -0.556 local terms energy: -180.374045 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -34.347 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: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -278.402296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.402296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.402296 (E_RNA) where: Base-Base interactions energy: -144.927 where: short stacking energy: -99.643 Base-Backbone interact. energy: -0.840 local terms energy: -132.636183 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -0.959 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: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -234.867110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.867110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.867110 (E_RNA) where: Base-Base interactions energy: -81.608 where: short stacking energy: -80.483 Base-Backbone interact. energy: 0.560 local terms energy: -153.819822 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -8.443 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: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -831.626933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.626933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.626933 (E_RNA) where: Base-Base interactions energy: -556.892 where: short stacking energy: -248.336 Base-Backbone interact. energy: -2.343 local terms energy: -272.391183 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -43.995 tors. eta vs tors. theta energy: -72.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -800.072996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.072996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.072996 (E_RNA) where: Base-Base interactions energy: -548.363 where: short stacking energy: -257.181 Base-Backbone interact. energy: -1.245 local terms energy: -250.465381 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -68.452 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: 77 Temperature: 1.000000 Total energy: -768.546768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.546768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.546768 (E_RNA) where: Base-Base interactions energy: -509.957 where: short stacking energy: -224.559 Base-Backbone interact. energy: -0.986 local terms energy: -257.603805 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -61.033 flat angles P-C4'-P energy: -44.823 tors. eta vs tors. theta energy: -60.424 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -706.514203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.514203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.514203 (E_RNA) where: Base-Base interactions energy: -478.959 where: short stacking energy: -195.018 Base-Backbone interact. energy: -2.126 local terms energy: -225.428592 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -47.368 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: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -670.116714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.116714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.116714 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -203.196 Base-Backbone interact. energy: -0.393 local terms energy: -225.619509 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -48.023 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -54.639 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: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -553.319360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.319360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.319360 (E_RNA) where: Base-Base interactions energy: -347.951 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.399 local terms energy: -204.969091 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -38.399 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: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -495.586018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.586018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.586018 (E_RNA) where: Base-Base interactions energy: -311.276 where: short stacking energy: -147.939 Base-Backbone interact. energy: -0.140 local terms energy: -184.170395 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -28.661 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: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -398.692810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.692810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.692810 (E_RNA) where: Base-Base interactions energy: -217.052 where: short stacking energy: -116.663 Base-Backbone interact. energy: 0.310 local terms energy: -181.950876 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -17.371 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: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -227.671293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.671293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.671293 (E_RNA) where: Base-Base interactions energy: -96.321 where: short stacking energy: -79.611 Base-Backbone interact. energy: -1.077 local terms energy: -130.273517 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -5.113 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: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -236.326772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.326772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.326772 (E_RNA) where: Base-Base interactions energy: -82.175 where: short stacking energy: -80.478 Base-Backbone interact. energy: -0.797 local terms energy: -153.355160 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -4.344 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: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -830.531069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.531069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.531069 (E_RNA) where: Base-Base interactions energy: -563.509 where: short stacking energy: -258.272 Base-Backbone interact. energy: -0.534 local terms energy: -266.487361 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -71.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -790.902977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.902977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.902977 (E_RNA) where: Base-Base interactions energy: -532.168 where: short stacking energy: -244.732 Base-Backbone interact. energy: -1.027 local terms energy: -257.707200 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -70.298 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: 78 Temperature: 1.000000 Total energy: -769.785595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.785595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.785595 (E_RNA) where: Base-Base interactions energy: -510.384 where: short stacking energy: -212.377 Base-Backbone interact. energy: -3.742 local terms energy: -255.659017 where: bonds (distance) C4'-P energy: -54.332 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -60.470 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: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -707.730580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.730580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.730580 (E_RNA) where: Base-Base interactions energy: -485.876 where: short stacking energy: -198.166 Base-Backbone interact. energy: -0.916 local terms energy: -220.937855 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -50.462 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: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -702.888824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.888824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.888824 (E_RNA) where: Base-Base interactions energy: -470.371 where: short stacking energy: -207.511 Base-Backbone interact. energy: -0.735 local terms energy: -231.782752 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -57.104 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -558.235586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.235586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.235586 (E_RNA) where: Base-Base interactions energy: -368.696 where: short stacking energy: -169.931 Base-Backbone interact. energy: 2.400 local terms energy: -191.938719 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -38.999 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: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -506.108286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.108286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.108286 (E_RNA) where: Base-Base interactions energy: -324.208 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.261 local terms energy: -181.639178 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -35.557 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: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -403.476081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.476081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.476081 (E_RNA) where: Base-Base interactions energy: -240.332 where: short stacking energy: -145.121 Base-Backbone interact. energy: -0.635 local terms energy: -162.509743 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -30.190 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: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -244.635389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.635389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.635389 (E_RNA) where: Base-Base interactions energy: -88.979 where: short stacking energy: -89.579 Base-Backbone interact. energy: 1.406 local terms energy: -157.062436 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -5.302 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: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -223.497465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.497465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.497465 (E_RNA) where: Base-Base interactions energy: -78.196 where: short stacking energy: -64.972 Base-Backbone interact. energy: 0.164 local terms energy: -145.464648 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -1.759 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: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -841.414058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.414058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.414058 (E_RNA) where: Base-Base interactions energy: -567.876 where: short stacking energy: -254.568 Base-Backbone interact. energy: -0.779 local terms energy: -272.759077 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -71.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -796.420814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.420814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.420814 (E_RNA) where: Base-Base interactions energy: -550.536 where: short stacking energy: -247.939 Base-Backbone interact. energy: -0.348 local terms energy: -245.536682 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -56.367 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -68.072 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: 79 Temperature: 1.000000 Total energy: -744.395911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.395911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.395911 (E_RNA) where: Base-Base interactions energy: -501.104 where: short stacking energy: -213.965 Base-Backbone interact. energy: -0.912 local terms energy: -242.379509 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -65.201 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: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -704.446209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.446209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.446209 (E_RNA) where: Base-Base interactions energy: -493.883 where: short stacking energy: -198.773 Base-Backbone interact. energy: 0.833 local terms energy: -211.396264 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -44.092 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: 79 Temperature: 1.100000 Total energy: -686.480104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.480104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.480104 (E_RNA) where: Base-Base interactions energy: -464.065 where: short stacking energy: -182.548 Base-Backbone interact. energy: -1.537 local terms energy: -220.878406 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -40.884 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: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -571.761595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.761595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.761595 (E_RNA) where: Base-Base interactions energy: -382.337 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.622 local terms energy: -188.802531 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -27.315 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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -523.078241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.078241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.078241 (E_RNA) where: Base-Base interactions energy: -333.831 where: short stacking energy: -160.552 Base-Backbone interact. energy: -3.395 local terms energy: -185.851695 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -33.863 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: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -388.041765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.041765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.041765 (E_RNA) where: Base-Base interactions energy: -226.917 where: short stacking energy: -107.139 Base-Backbone interact. energy: -2.402 local terms energy: -158.722512 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -16.277 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: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -287.008290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.008290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.008290 (E_RNA) where: Base-Base interactions energy: -151.832 where: short stacking energy: -96.577 Base-Backbone interact. energy: -0.650 local terms energy: -134.526558 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -9.103 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: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -254.324908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.324908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.324908 (E_RNA) where: Base-Base interactions energy: -126.666 where: short stacking energy: -76.519 Base-Backbone interact. energy: -0.319 local terms energy: -127.339307 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: 3.653 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: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -815.066081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.066081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.066081 (E_RNA) where: Base-Base interactions energy: -559.285 where: short stacking energy: -229.314 Base-Backbone interact. energy: -0.982 local terms energy: -254.798541 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -59.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -790.991242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.991242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.991242 (E_RNA) where: Base-Base interactions energy: -535.473 where: short stacking energy: -227.115 Base-Backbone interact. energy: -1.523 local terms energy: -253.995659 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -60.305 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: 80 Temperature: 1.000000 Total energy: -775.834492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.834492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.834492 (E_RNA) where: Base-Base interactions energy: -519.903 where: short stacking energy: -241.695 Base-Backbone interact. energy: -0.113 local terms energy: -255.819311 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -70.810 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: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -677.561639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.561639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.561639 (E_RNA) where: Base-Base interactions energy: -457.486 where: short stacking energy: -209.085 Base-Backbone interact. energy: -0.419 local terms energy: -219.656381 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -51.646 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: 80 Temperature: 1.100000 Total energy: -661.502920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.502920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.502920 (E_RNA) where: Base-Base interactions energy: -454.385 where: short stacking energy: -187.951 Base-Backbone interact. energy: -1.239 local terms energy: -205.878804 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -47.927 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: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -580.703716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.703716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.703716 (E_RNA) where: Base-Base interactions energy: -386.494 where: short stacking energy: -188.520 Base-Backbone interact. energy: 1.778 local terms energy: -195.987885 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -48.467 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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -407.294162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.294162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.294162 (E_RNA) where: Base-Base interactions energy: -221.219 where: short stacking energy: -121.948 Base-Backbone interact. energy: -0.779 local terms energy: -185.295642 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -17.169 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: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -451.284657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.284657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.284657 (E_RNA) where: Base-Base interactions energy: -284.118 where: short stacking energy: -130.125 Base-Backbone interact. energy: -1.699 local terms energy: -165.467889 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -18.798 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -300.795094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.795094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.795094 (E_RNA) where: Base-Base interactions energy: -150.575 where: short stacking energy: -89.104 Base-Backbone interact. energy: 0.144 local terms energy: -150.364503 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -0.822 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: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -263.895194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.895194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.895194 (E_RNA) where: Base-Base interactions energy: -104.638 where: short stacking energy: -65.688 Base-Backbone interact. energy: 2.045 local terms energy: -161.302272 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: 0.008 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: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -827.818236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.818236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.818236 (E_RNA) where: Base-Base interactions energy: -568.819 where: short stacking energy: -257.722 Base-Backbone interact. energy: -1.831 local terms energy: -257.168250 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -72.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -777.336118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.336118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.336118 (E_RNA) where: Base-Base interactions energy: -529.530 where: short stacking energy: -252.102 Base-Backbone interact. energy: -0.833 local terms energy: -246.973252 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -71.545 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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -797.653431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.653431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.653431 (E_RNA) where: Base-Base interactions energy: -558.291 where: short stacking energy: -235.777 Base-Backbone interact. energy: -1.028 local terms energy: -238.334149 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -53.657 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -63.272 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -686.790000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.790000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.790000 (E_RNA) where: Base-Base interactions energy: -456.485 where: short stacking energy: -191.217 Base-Backbone interact. energy: -1.876 local terms energy: -228.429028 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -47.790 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: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -678.975034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.975034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.975034 (E_RNA) where: Base-Base interactions energy: -466.023 where: short stacking energy: -195.793 Base-Backbone interact. energy: -0.093 local terms energy: -212.858680 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -49.849 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: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -590.180654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.180654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.180654 (E_RNA) where: Base-Base interactions energy: -389.810 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.297 local terms energy: -200.073660 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -34.688 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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -396.813707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.813707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.813707 (E_RNA) where: Base-Base interactions energy: -225.976 where: short stacking energy: -129.325 Base-Backbone interact. energy: -1.411 local terms energy: -169.426016 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -14.993 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: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -456.584967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.584967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.584967 (E_RNA) where: Base-Base interactions energy: -281.316 where: short stacking energy: -137.549 Base-Backbone interact. energy: 0.658 local terms energy: -175.927257 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -20.657 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: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -296.855541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.855541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.855541 (E_RNA) where: Base-Base interactions energy: -138.945 where: short stacking energy: -86.178 Base-Backbone interact. energy: 0.643 local terms energy: -158.553713 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -3.109 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: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -325.610456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.610456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.610456 (E_RNA) where: Base-Base interactions energy: -177.307 where: short stacking energy: -107.288 Base-Backbone interact. energy: -1.473 local terms energy: -146.830743 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -9.567 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: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -837.928508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.928508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.928508 (E_RNA) where: Base-Base interactions energy: -569.151 where: short stacking energy: -252.917 Base-Backbone interact. energy: -0.097 local terms energy: -268.680438 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -70.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -795.699371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.699371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.699371 (E_RNA) where: Base-Base interactions energy: -539.293 where: short stacking energy: -239.563 Base-Backbone interact. energy: 0.050 local terms energy: -256.456986 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -62.335 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: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -789.060088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.060088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.060088 (E_RNA) where: Base-Base interactions energy: -533.110 where: short stacking energy: -244.275 Base-Backbone interact. energy: -0.116 local terms energy: -255.833886 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -72.478 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -678.821813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.821813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.821813 (E_RNA) where: Base-Base interactions energy: -463.905 where: short stacking energy: -181.807 Base-Backbone interact. energy: 1.123 local terms energy: -216.039208 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -46.973 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: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -693.343045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.343045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.343045 (E_RNA) where: Base-Base interactions energy: -461.026 where: short stacking energy: -186.631 Base-Backbone interact. energy: -1.083 local terms energy: -231.233208 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -49.965 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: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -540.669428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.669428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.669428 (E_RNA) where: Base-Base interactions energy: -340.695 where: short stacking energy: -168.508 Base-Backbone interact. energy: -1.440 local terms energy: -198.534335 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -37.083 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: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -491.107512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.107512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.107512 (E_RNA) where: Base-Base interactions energy: -307.478 where: short stacking energy: -153.328 Base-Backbone interact. energy: -0.996 local terms energy: -182.632828 where: bonds (distance) C4'-P energy: -36.638 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -34.785 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: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -366.443526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.443526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.443526 (E_RNA) where: Base-Base interactions energy: -178.518 where: short stacking energy: -93.525 Base-Backbone interact. energy: 0.922 local terms energy: -188.847470 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -20.720 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: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -330.435781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.435781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.435781 (E_RNA) where: Base-Base interactions energy: -170.626 where: short stacking energy: -98.015 Base-Backbone interact. energy: -0.610 local terms energy: -159.199770 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -14.649 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: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -322.121350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.121350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.121350 (E_RNA) where: Base-Base interactions energy: -184.145 where: short stacking energy: -111.411 Base-Backbone interact. energy: -0.018 local terms energy: -137.957825 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -14.959 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: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -810.687341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.687341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.687341 (E_RNA) where: Base-Base interactions energy: -538.397 where: short stacking energy: -237.525 Base-Backbone interact. energy: -0.799 local terms energy: -271.491679 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -62.705 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -789.476158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.476158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.476158 (E_RNA) where: Base-Base interactions energy: -539.669 where: short stacking energy: -243.914 Base-Backbone interact. energy: -0.321 local terms energy: -249.486534 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -39.064 tors. eta vs tors. theta energy: -66.755 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: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -773.225286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.225286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.225286 (E_RNA) where: Base-Base interactions energy: -526.346 where: short stacking energy: -239.274 Base-Backbone interact. energy: -0.846 local terms energy: -246.033843 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -67.699 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: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -754.588280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.588280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.588280 (E_RNA) where: Base-Base interactions energy: -525.119 where: short stacking energy: -229.381 Base-Backbone interact. energy: 1.890 local terms energy: -231.359270 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -62.124 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: 83 Temperature: 1.100000 Total energy: -661.735142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.735142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.735142 (E_RNA) where: Base-Base interactions energy: -451.111 where: short stacking energy: -174.028 Base-Backbone interact. energy: 4.806 local terms energy: -215.430304 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -52.042 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: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -541.900686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.900686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.900686 (E_RNA) where: Base-Base interactions energy: -349.818 where: short stacking energy: -161.302 Base-Backbone interact. energy: 0.354 local terms energy: -192.436990 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -32.323 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: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -499.741712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.741712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.741712 (E_RNA) where: Base-Base interactions energy: -330.142 where: short stacking energy: -160.974 Base-Backbone interact. energy: 2.336 local terms energy: -171.936000 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -33.963 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: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -418.530608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.530608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.530608 (E_RNA) where: Base-Base interactions energy: -244.437 where: short stacking energy: -107.342 Base-Backbone interact. energy: -1.989 local terms energy: -172.104618 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -13.928 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: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -353.458642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.458642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.458642 (E_RNA) where: Base-Base interactions energy: -194.478 where: short stacking energy: -114.437 Base-Backbone interact. energy: 0.326 local terms energy: -159.307212 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -16.606 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: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -320.305506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.305506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.305506 (E_RNA) where: Base-Base interactions energy: -194.367 where: short stacking energy: -112.584 Base-Backbone interact. energy: -1.579 local terms energy: -124.359970 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -6.431 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: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -816.213737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.213737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.213737 (E_RNA) where: Base-Base interactions energy: -554.381 where: short stacking energy: -257.365 Base-Backbone interact. energy: 0.203 local terms energy: -262.035690 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -71.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -784.041090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.041090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.041090 (E_RNA) where: Base-Base interactions energy: -542.803 where: short stacking energy: -217.422 Base-Backbone interact. energy: -2.070 local terms energy: -239.168277 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -59.155 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: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -779.900223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.900223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.900223 (E_RNA) where: Base-Base interactions energy: -527.687 where: short stacking energy: -230.827 Base-Backbone interact. energy: -1.995 local terms energy: -250.218229 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -63.034 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: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -739.055580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.055580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.055580 (E_RNA) where: Base-Base interactions energy: -515.449 where: short stacking energy: -208.762 Base-Backbone interact. energy: -1.590 local terms energy: -222.016758 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -56.348 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: 84 Temperature: 1.100000 Total energy: -644.082338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.082338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.082338 (E_RNA) where: Base-Base interactions energy: -436.285 where: short stacking energy: -169.874 Base-Backbone interact. energy: 2.016 local terms energy: -209.813361 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -34.527 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: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -544.698056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.698056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.698056 (E_RNA) where: Base-Base interactions energy: -350.483 where: short stacking energy: -164.215 Base-Backbone interact. energy: 0.973 local terms energy: -195.187670 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -34.153 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: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -556.698142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.698142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.698142 (E_RNA) where: Base-Base interactions energy: -369.236 where: short stacking energy: -161.139 Base-Backbone interact. energy: 0.037 local terms energy: -187.499928 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -36.876 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: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -389.711445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.711445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.711445 (E_RNA) where: Base-Base interactions energy: -224.302 where: short stacking energy: -124.428 Base-Backbone interact. energy: -0.537 local terms energy: -164.872284 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -14.785 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -329.730495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.730495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.730495 (E_RNA) where: Base-Base interactions energy: -178.765 where: short stacking energy: -96.431 Base-Backbone interact. energy: 2.286 local terms energy: -153.252201 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -16.106 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: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -330.309524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.309524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.309524 (E_RNA) where: Base-Base interactions energy: -181.409 where: short stacking energy: -106.543 Base-Backbone interact. energy: -0.954 local terms energy: -147.947036 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -5.452 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: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -822.418301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.418301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.418301 (E_RNA) where: Base-Base interactions energy: -550.236 where: short stacking energy: -262.500 Base-Backbone interact. energy: -0.779 local terms energy: -271.403344 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -77.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -797.235479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.235479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.235479 (E_RNA) where: Base-Base interactions energy: -543.462 where: short stacking energy: -231.923 Base-Backbone interact. energy: 0.552 local terms energy: -254.325805 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -71.898 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: 85 Temperature: 1.000000 Total energy: -752.409519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.409519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.409519 (E_RNA) where: Base-Base interactions energy: -509.544 where: short stacking energy: -215.866 Base-Backbone interact. energy: -0.938 local terms energy: -241.927671 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -58.192 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: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -744.529319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.529319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.529319 (E_RNA) where: Base-Base interactions energy: -512.166 where: short stacking energy: -215.446 Base-Backbone interact. energy: -0.858 local terms energy: -231.505966 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -58.268 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: 85 Temperature: 1.100000 Total energy: -648.802859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.802859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.802859 (E_RNA) where: Base-Base interactions energy: -441.357 where: short stacking energy: -193.565 Base-Backbone interact. energy: 0.153 local terms energy: -207.598486 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -46.040 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: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -592.150901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.150901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.150901 (E_RNA) where: Base-Base interactions energy: -388.539 where: short stacking energy: -172.901 Base-Backbone interact. energy: 0.660 local terms energy: -204.271612 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -41.768 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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -541.346578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.346578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.346578 (E_RNA) where: Base-Base interactions energy: -337.663 where: short stacking energy: -152.713 Base-Backbone interact. energy: -1.556 local terms energy: -202.127163 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -54.011 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -34.165 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: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -333.114476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.114476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.114476 (E_RNA) where: Base-Base interactions energy: -172.752 where: short stacking energy: -100.771 Base-Backbone interact. energy: -2.307 local terms energy: -158.055312 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -3.457 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: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -342.688289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.688289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.688289 (E_RNA) where: Base-Base interactions energy: -192.848 where: short stacking energy: -103.608 Base-Backbone interact. energy: -0.609 local terms energy: -149.231377 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -4.621 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: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -351.094695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.094695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.094695 (E_RNA) where: Base-Base interactions energy: -198.223 where: short stacking energy: -106.163 Base-Backbone interact. energy: 0.335 local terms energy: -153.206612 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -19.370 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: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -836.457409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.457409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.457409 (E_RNA) where: Base-Base interactions energy: -577.250 where: short stacking energy: -249.418 Base-Backbone interact. energy: -1.156 local terms energy: -258.051540 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -43.938 tors. eta vs tors. theta energy: -70.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -800.679271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.679271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.679271 (E_RNA) where: Base-Base interactions energy: -537.702 where: short stacking energy: -251.555 Base-Backbone interact. energy: -1.500 local terms energy: -261.476504 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -74.801 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: 86 Temperature: 1.000000 Total energy: -747.687453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.687453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.687453 (E_RNA) where: Base-Base interactions energy: -522.243 where: short stacking energy: -214.495 Base-Backbone interact. energy: 1.492 local terms energy: -226.936196 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -57.038 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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -755.541360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.541360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.541360 (E_RNA) where: Base-Base interactions energy: -512.532 where: short stacking energy: -220.601 Base-Backbone interact. energy: -1.073 local terms energy: -241.936815 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -44.296 tors. eta vs tors. theta energy: -59.651 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: 86 Temperature: 1.100000 Total energy: -583.953303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.953303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.953303 (E_RNA) where: Base-Base interactions energy: -379.155 where: short stacking energy: -169.014 Base-Backbone interact. energy: -2.162 local terms energy: -202.635523 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -43.393 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: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -621.341843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.341843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.341843 (E_RNA) where: Base-Base interactions energy: -422.152 where: short stacking energy: -205.121 Base-Backbone interact. energy: -0.450 local terms energy: -198.739435 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -37.413 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: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -532.015708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.015708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.015708 (E_RNA) where: Base-Base interactions energy: -344.654 where: short stacking energy: -153.920 Base-Backbone interact. energy: 0.633 local terms energy: -187.995108 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -37.919 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: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -357.073714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.073714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.073714 (E_RNA) where: Base-Base interactions energy: -193.202 where: short stacking energy: -117.175 Base-Backbone interact. energy: -0.804 local terms energy: -163.067392 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -22.933 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: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -431.745941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.745941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.745941 (E_RNA) where: Base-Base interactions energy: -277.265 where: short stacking energy: -146.419 Base-Backbone interact. energy: 6.249 local terms energy: -160.729068 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -29.381 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: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -344.570017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.570017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.570017 (E_RNA) where: Base-Base interactions energy: -193.917 where: short stacking energy: -90.033 Base-Backbone interact. energy: -1.476 local terms energy: -149.177214 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -3.716 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: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -825.851424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.851424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.851424 (E_RNA) where: Base-Base interactions energy: -570.870 where: short stacking energy: -255.976 Base-Backbone interact. energy: 0.887 local terms energy: -255.868995 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -72.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -799.819743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.819743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.819743 (E_RNA) where: Base-Base interactions energy: -529.051 where: short stacking energy: -234.011 Base-Backbone interact. energy: -1.267 local terms energy: -269.500956 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -71.959 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: 87 Temperature: 1.000000 Total energy: -778.745737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.745737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.745737 (E_RNA) where: Base-Base interactions energy: -528.872 where: short stacking energy: -223.007 Base-Backbone interact. energy: -0.955 local terms energy: -248.918912 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -57.993 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -60.397 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: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -738.566212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.566212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.566212 (E_RNA) where: Base-Base interactions energy: -506.087 where: short stacking energy: -212.468 Base-Backbone interact. energy: -1.311 local terms energy: -231.167827 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -53.346 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: 87 Temperature: 1.100000 Total energy: -607.497813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.497813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.497813 (E_RNA) where: Base-Base interactions energy: -406.634 where: short stacking energy: -186.753 Base-Backbone interact. energy: -1.882 local terms energy: -198.981044 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -45.864 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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -636.420160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.420160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.420160 (E_RNA) where: Base-Base interactions energy: -433.116 where: short stacking energy: -197.141 Base-Backbone interact. energy: -0.907 local terms energy: -202.397381 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -42.068 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: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -562.000904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.000904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.000904 (E_RNA) where: Base-Base interactions energy: -368.762 where: short stacking energy: -157.239 Base-Backbone interact. energy: 0.584 local terms energy: -193.822327 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -36.890 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: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -378.649717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.649717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.649717 (E_RNA) where: Base-Base interactions energy: -213.981 where: short stacking energy: -113.574 Base-Backbone interact. energy: -0.013 local terms energy: -164.656008 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -10.811 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -336.296516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.296516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.296516 (E_RNA) where: Base-Base interactions energy: -185.419 where: short stacking energy: -107.242 Base-Backbone interact. energy: 0.647 local terms energy: -151.524842 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -37.526 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -12.082 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: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -332.199577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.199577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.199577 (E_RNA) where: Base-Base interactions energy: -184.681 where: short stacking energy: -99.452 Base-Backbone interact. energy: -0.591 local terms energy: -146.927897 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -7.374 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: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -816.317009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.317009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.317009 (E_RNA) where: Base-Base interactions energy: -560.949 where: short stacking energy: -251.055 Base-Backbone interact. energy: -0.357 local terms energy: -255.011275 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -76.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -820.813687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.813687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.813687 (E_RNA) where: Base-Base interactions energy: -558.499 where: short stacking energy: -252.150 Base-Backbone interact. energy: -0.203 local terms energy: -262.111822 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -72.771 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: 88 Temperature: 1.000000 Total energy: -776.801018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.801018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.801018 (E_RNA) where: Base-Base interactions energy: -532.890 where: short stacking energy: -240.828 Base-Backbone interact. energy: 0.280 local terms energy: -244.190432 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -64.838 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: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -715.356186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.356186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.356186 (E_RNA) where: Base-Base interactions energy: -495.614 where: short stacking energy: -216.698 Base-Backbone interact. energy: -0.717 local terms energy: -219.025219 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -61.109 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: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -669.178562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.178562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.178562 (E_RNA) where: Base-Base interactions energy: -452.811 where: short stacking energy: -188.639 Base-Backbone interact. energy: -0.685 local terms energy: -215.682763 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -45.381 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: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -602.365838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.365838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.365838 (E_RNA) where: Base-Base interactions energy: -393.939 where: short stacking energy: -163.355 Base-Backbone interact. energy: -1.906 local terms energy: -206.521217 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -39.524 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: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -545.667818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.667818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.667818 (E_RNA) where: Base-Base interactions energy: -344.657 where: short stacking energy: -153.458 Base-Backbone interact. energy: -1.069 local terms energy: -199.942103 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -32.090 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: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -426.664330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.664330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.664330 (E_RNA) where: Base-Base interactions energy: -247.281 where: short stacking energy: -131.857 Base-Backbone interact. energy: -0.855 local terms energy: -178.528202 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -23.323 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: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -351.155112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.155112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.155112 (E_RNA) where: Base-Base interactions energy: -202.509 where: short stacking energy: -97.593 Base-Backbone interact. energy: -1.025 local terms energy: -147.620952 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -13.483 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: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -329.451525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.451525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.451525 (E_RNA) where: Base-Base interactions energy: -161.679 where: short stacking energy: -83.081 Base-Backbone interact. energy: -0.546 local terms energy: -167.226835 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -16.628 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: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -821.442147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.442147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.442147 (E_RNA) where: Base-Base interactions energy: -565.432 where: short stacking energy: -248.459 Base-Backbone interact. energy: -1.823 local terms energy: -254.186606 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -44.168 tors. eta vs tors. theta energy: -68.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -823.762089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.762089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.762089 (E_RNA) where: Base-Base interactions energy: -558.642 where: short stacking energy: -247.439 Base-Backbone interact. energy: -1.074 local terms energy: -264.045503 where: bonds (distance) C4'-P energy: -55.527 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -72.643 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: 89 Temperature: 1.000000 Total energy: -761.630928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.630928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.630928 (E_RNA) where: Base-Base interactions energy: -526.037 where: short stacking energy: -246.850 Base-Backbone interact. energy: 1.514 local terms energy: -237.108088 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -65.835 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: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -723.985651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.985651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.985651 (E_RNA) where: Base-Base interactions energy: -495.835 where: short stacking energy: -225.102 Base-Backbone interact. energy: -0.898 local terms energy: -227.252578 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -50.331 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: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -673.736886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.736886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.736886 (E_RNA) where: Base-Base interactions energy: -447.696 where: short stacking energy: -182.239 Base-Backbone interact. energy: -0.339 local terms energy: -225.701897 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -52.535 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: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -604.433792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.433792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.433792 (E_RNA) where: Base-Base interactions energy: -401.707 where: short stacking energy: -177.450 Base-Backbone interact. energy: 0.123 local terms energy: -202.849549 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -39.689 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: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -558.453772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.453772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.453772 (E_RNA) where: Base-Base interactions energy: -369.913 where: short stacking energy: -171.551 Base-Backbone interact. energy: 3.830 local terms energy: -192.370967 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -29.185 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: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -488.330059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.330059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.330059 (E_RNA) where: Base-Base interactions energy: -308.601 where: short stacking energy: -161.442 Base-Backbone interact. energy: -1.256 local terms energy: -178.473454 where: bonds (distance) C4'-P energy: -34.091 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -35.016 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: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -336.300418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.300418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.300418 (E_RNA) where: Base-Base interactions energy: -199.747 where: short stacking energy: -126.521 Base-Backbone interact. energy: -0.812 local terms energy: -135.741493 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -10.065 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: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -302.039651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.039651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.039651 (E_RNA) where: Base-Base interactions energy: -145.879 where: short stacking energy: -86.637 Base-Backbone interact. energy: 0.313 local terms energy: -156.473659 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -13.071 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: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -809.986532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.986532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.986532 (E_RNA) where: Base-Base interactions energy: -548.118 where: short stacking energy: -248.176 Base-Backbone interact. energy: -0.332 local terms energy: -261.536500 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -68.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -807.255126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.255126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.255126 (E_RNA) where: Base-Base interactions energy: -554.188 where: short stacking energy: -238.414 Base-Backbone interact. energy: -0.982 local terms energy: -252.085782 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -70.838 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: 90 Temperature: 1.000000 Total energy: -757.989407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.989407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.989407 (E_RNA) where: Base-Base interactions energy: -525.654 where: short stacking energy: -241.478 Base-Backbone interact. energy: 0.394 local terms energy: -232.729173 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -66.320 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: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -714.311871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.311871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.311871 (E_RNA) where: Base-Base interactions energy: -507.648 where: short stacking energy: -209.304 Base-Backbone interact. energy: -0.648 local terms energy: -206.016481 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -53.457 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: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -683.346698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.346698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.346698 (E_RNA) where: Base-Base interactions energy: -465.421 where: short stacking energy: -207.866 Base-Backbone interact. energy: -0.749 local terms energy: -217.176763 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -53.385 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: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -579.205634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.205634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.205634 (E_RNA) where: Base-Base interactions energy: -376.091 where: short stacking energy: -153.247 Base-Backbone interact. energy: -1.167 local terms energy: -201.947523 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -31.673 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: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -540.518061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.518061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.518061 (E_RNA) where: Base-Base interactions energy: -345.085 where: short stacking energy: -151.541 Base-Backbone interact. energy: 0.752 local terms energy: -196.186034 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -29.228 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: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -490.813749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.813749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.813749 (E_RNA) where: Base-Base interactions energy: -292.314 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.619 local terms energy: -197.880489 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -44.485 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: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -330.152393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.152393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.152393 (E_RNA) where: Base-Base interactions energy: -173.072 where: short stacking energy: -95.588 Base-Backbone interact. energy: -1.138 local terms energy: -155.943002 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -13.367 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: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -290.693936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.693936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.693936 (E_RNA) where: Base-Base interactions energy: -145.962 where: short stacking energy: -96.669 Base-Backbone interact. energy: 0.034 local terms energy: -144.766303 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -7.271 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: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -806.907948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.907948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.907948 (E_RNA) where: Base-Base interactions energy: -549.274 where: short stacking energy: -243.159 Base-Backbone interact. energy: -2.416 local terms energy: -255.217916 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -69.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -792.547080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.547080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.547080 (E_RNA) where: Base-Base interactions energy: -542.924 where: short stacking energy: -237.107 Base-Backbone interact. energy: -0.429 local terms energy: -249.194512 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -65.251 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: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -791.663116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.663116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.663116 (E_RNA) where: Base-Base interactions energy: -543.752 where: short stacking energy: -239.068 Base-Backbone interact. energy: -0.868 local terms energy: -247.043525 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -68.307 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: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -709.050412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.050412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.050412 (E_RNA) where: Base-Base interactions energy: -485.533 where: short stacking energy: -207.454 Base-Backbone interact. energy: -0.789 local terms energy: -222.729057 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -53.965 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: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -701.762249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.762249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.762249 (E_RNA) where: Base-Base interactions energy: -484.532 where: short stacking energy: -209.106 Base-Backbone interact. energy: -0.261 local terms energy: -216.969737 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -62.915 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: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -588.051828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.051828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.051828 (E_RNA) where: Base-Base interactions energy: -387.245 where: short stacking energy: -183.559 Base-Backbone interact. energy: -1.395 local terms energy: -199.412274 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -39.609 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: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -551.407494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.407494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.407494 (E_RNA) where: Base-Base interactions energy: -363.984 where: short stacking energy: -176.227 Base-Backbone interact. energy: -1.187 local terms energy: -186.237347 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -33.978 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: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -493.604133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.604133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.604133 (E_RNA) where: Base-Base interactions energy: -304.609 where: short stacking energy: -156.027 Base-Backbone interact. energy: -2.172 local terms energy: -186.823574 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -41.390 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: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -315.402356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.402356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.402356 (E_RNA) where: Base-Base interactions energy: -147.631 where: short stacking energy: -96.291 Base-Backbone interact. energy: -0.499 local terms energy: -167.271639 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -16.501 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: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -239.535548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.535548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.535548 (E_RNA) where: Base-Base interactions energy: -111.178 where: short stacking energy: -89.344 Base-Backbone interact. energy: 4.324 local terms energy: -132.681016 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -0.264 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: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -818.977851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.977851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.977851 (E_RNA) where: Base-Base interactions energy: -549.501 where: short stacking energy: -244.386 Base-Backbone interact. energy: -0.224 local terms energy: -269.252170 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -42.461 tors. eta vs tors. theta energy: -74.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -808.746628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.746628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.746628 (E_RNA) where: Base-Base interactions energy: -555.125 where: short stacking energy: -249.102 Base-Backbone interact. energy: -0.240 local terms energy: -253.381344 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -72.628 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: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -780.519453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.519453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.519453 (E_RNA) where: Base-Base interactions energy: -534.734 where: short stacking energy: -243.765 Base-Backbone interact. energy: -0.625 local terms energy: -245.159582 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -74.958 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: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -715.717710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.717710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.717710 (E_RNA) where: Base-Base interactions energy: -488.999 where: short stacking energy: -226.159 Base-Backbone interact. energy: -0.728 local terms energy: -225.990627 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -61.853 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: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -676.980408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.980408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.980408 (E_RNA) where: Base-Base interactions energy: -454.567 where: short stacking energy: -198.242 Base-Backbone interact. energy: 0.316 local terms energy: -222.729195 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -57.178 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: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -567.329977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.329977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.329977 (E_RNA) where: Base-Base interactions energy: -370.189 where: short stacking energy: -146.333 Base-Backbone interact. energy: -0.743 local terms energy: -196.397381 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -41.044 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: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -614.560736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.560736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.560736 (E_RNA) where: Base-Base interactions energy: -426.485 where: short stacking energy: -177.065 Base-Backbone interact. energy: -0.268 local terms energy: -187.807910 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -39.687 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: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -487.578556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.578556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.578556 (E_RNA) where: Base-Base interactions energy: -298.612 where: short stacking energy: -176.541 Base-Backbone interact. energy: -0.150 local terms energy: -188.815840 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -38.178 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -245.917030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.917030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.917030 (E_RNA) where: Base-Base interactions energy: -99.316 where: short stacking energy: -66.748 Base-Backbone interact. energy: -0.971 local terms energy: -145.630164 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -39.411 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: 6.634 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: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -315.836975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.836975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.836975 (E_RNA) where: Base-Base interactions energy: -164.336 where: short stacking energy: -85.006 Base-Backbone interact. energy: 3.007 local terms energy: -154.508737 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -8.914 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: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -825.742296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.742296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.742296 (E_RNA) where: Base-Base interactions energy: -553.410 where: short stacking energy: -240.945 Base-Backbone interact. energy: -1.267 local terms energy: -271.065241 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -77.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -785.966046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.966046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.966046 (E_RNA) where: Base-Base interactions energy: -532.353 where: short stacking energy: -230.459 Base-Backbone interact. energy: -0.384 local terms energy: -253.229772 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -68.877 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: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -781.051170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.051170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.051170 (E_RNA) where: Base-Base interactions energy: -534.205 where: short stacking energy: -234.518 Base-Backbone interact. energy: -0.353 local terms energy: -246.493738 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -55.154 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -66.650 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: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -738.227924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.227924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.227924 (E_RNA) where: Base-Base interactions energy: -511.305 where: short stacking energy: -206.766 Base-Backbone interact. energy: -0.657 local terms energy: -226.265768 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -51.294 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -53.899 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: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -684.792919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.792919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.792919 (E_RNA) where: Base-Base interactions energy: -455.176 where: short stacking energy: -208.044 Base-Backbone interact. energy: 0.043 local terms energy: -229.659661 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -66.627 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: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -635.080343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.080343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.080343 (E_RNA) where: Base-Base interactions energy: -433.388 where: short stacking energy: -193.481 Base-Backbone interact. energy: 2.536 local terms energy: -204.228046 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -48.564 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: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -541.783051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.783051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.783051 (E_RNA) where: Base-Base interactions energy: -369.813 where: short stacking energy: -142.727 Base-Backbone interact. energy: -3.538 local terms energy: -168.432525 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -32.492 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: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -407.310578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.310578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.310578 (E_RNA) where: Base-Base interactions energy: -236.702 where: short stacking energy: -140.286 Base-Backbone interact. energy: -0.826 local terms energy: -169.782340 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -29.130 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: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -240.272712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.272712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.272712 (E_RNA) where: Base-Base interactions energy: -90.571 where: short stacking energy: -52.989 Base-Backbone interact. energy: -0.815 local terms energy: -148.887307 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: 9.052 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: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -317.276719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.276719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.276719 (E_RNA) where: Base-Base interactions energy: -168.774 where: short stacking energy: -87.971 Base-Backbone interact. energy: -0.524 local terms energy: -147.978498 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -4.471 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: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -829.568218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.568218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.568218 (E_RNA) where: Base-Base interactions energy: -562.533 where: short stacking energy: -250.896 Base-Backbone interact. energy: -1.048 local terms energy: -265.986553 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -79.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -792.719412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.719412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.719412 (E_RNA) where: Base-Base interactions energy: -531.641 where: short stacking energy: -231.871 Base-Backbone interact. energy: -0.896 local terms energy: -260.181930 where: bonds (distance) C4'-P energy: -52.403 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -67.369 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: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -783.054167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.054167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.054167 (E_RNA) where: Base-Base interactions energy: -531.041 where: short stacking energy: -233.471 Base-Backbone interact. energy: -2.351 local terms energy: -249.662172 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -66.707 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: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -738.304653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.304653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.304653 (E_RNA) where: Base-Base interactions energy: -491.374 where: short stacking energy: -215.993 Base-Backbone interact. energy: -0.741 local terms energy: -246.189768 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -61.917 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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -651.808955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.808955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.808955 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -185.380 Base-Backbone interact. energy: -3.062 local terms energy: -212.775465 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -45.002 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: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -648.258592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.258592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.258592 (E_RNA) where: Base-Base interactions energy: -432.740 where: short stacking energy: -194.806 Base-Backbone interact. energy: -1.617 local terms energy: -213.900900 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -44.480 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: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -556.961054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.961054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.961054 (E_RNA) where: Base-Base interactions energy: -364.289 where: short stacking energy: -172.702 Base-Backbone interact. energy: 1.782 local terms energy: -194.453757 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -49.416 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: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -382.682684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.682684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.682684 (E_RNA) where: Base-Base interactions energy: -198.041 where: short stacking energy: -94.825 Base-Backbone interact. energy: 0.290 local terms energy: -184.931611 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -19.208 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: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -360.500867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.500867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.500867 (E_RNA) where: Base-Base interactions energy: -210.459 where: short stacking energy: -103.987 Base-Backbone interact. energy: -1.454 local terms energy: -148.588471 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -2.769 tors. eta vs tors. theta energy: -15.570 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -207.561673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.561673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.561673 (E_RNA) where: Base-Base interactions energy: -70.814 where: short stacking energy: -68.645 Base-Backbone interact. energy: -0.640 local terms energy: -136.107110 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: 0.852 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: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -833.526109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.526109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.526109 (E_RNA) where: Base-Base interactions energy: -561.394 where: short stacking energy: -249.832 Base-Backbone interact. energy: -1.873 local terms energy: -270.259519 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -77.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -782.037772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.037772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.037772 (E_RNA) where: Base-Base interactions energy: -539.742 where: short stacking energy: -245.154 Base-Backbone interact. energy: -0.288 local terms energy: -242.007889 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -62.428 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: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -778.717735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.717735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.717735 (E_RNA) where: Base-Base interactions energy: -539.794 where: short stacking energy: -237.174 Base-Backbone interact. energy: -0.944 local terms energy: -237.979284 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -70.928 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: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -759.590777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.590777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.590777 (E_RNA) where: Base-Base interactions energy: -525.061 where: short stacking energy: -230.292 Base-Backbone interact. energy: -1.500 local terms energy: -233.030559 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -65.865 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: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -661.689098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.689098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.689098 (E_RNA) where: Base-Base interactions energy: -447.443 where: short stacking energy: -199.950 Base-Backbone interact. energy: 0.089 local terms energy: -214.335133 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -48.163 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: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -684.535910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.535910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.535910 (E_RNA) where: Base-Base interactions energy: -471.334 where: short stacking energy: -192.040 Base-Backbone interact. energy: -0.359 local terms energy: -212.842193 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -45.131 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: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -520.145584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.145584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.145584 (E_RNA) where: Base-Base interactions energy: -353.762 where: short stacking energy: -142.476 Base-Backbone interact. energy: -0.731 local terms energy: -165.652416 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -28.157 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: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -410.449496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.449496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.449496 (E_RNA) where: Base-Base interactions energy: -242.527 where: short stacking energy: -131.589 Base-Backbone interact. energy: -1.493 local terms energy: -166.428904 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -22.136 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: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -348.618913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.618913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.618913 (E_RNA) where: Base-Base interactions energy: -192.957 where: short stacking energy: -97.870 Base-Backbone interact. energy: -1.691 local terms energy: -153.970820 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -9.156 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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -213.788213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.788213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.788213 (E_RNA) where: Base-Base interactions energy: -82.214 where: short stacking energy: -70.636 Base-Backbone interact. energy: -1.009 local terms energy: -130.564489 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -1.231 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: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -837.267121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.267121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.267121 (E_RNA) where: Base-Base interactions energy: -572.679 where: short stacking energy: -259.153 Base-Backbone interact. energy: 0.542 local terms energy: -265.130289 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -80.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -784.811920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.811920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.811920 (E_RNA) where: Base-Base interactions energy: -512.555 where: short stacking energy: -235.461 Base-Backbone interact. energy: -0.787 local terms energy: -271.470011 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -72.597 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -776.037279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.037279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.037279 (E_RNA) where: Base-Base interactions energy: -535.395 where: short stacking energy: -231.278 Base-Backbone interact. energy: -1.356 local terms energy: -239.286752 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -66.082 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: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -727.213641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.213641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.213641 (E_RNA) where: Base-Base interactions energy: -504.024 where: short stacking energy: -219.223 Base-Backbone interact. energy: -1.755 local terms energy: -221.434382 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -58.709 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: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -683.657311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.657311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.657311 (E_RNA) where: Base-Base interactions energy: -467.553 where: short stacking energy: -213.669 Base-Backbone interact. energy: -1.204 local terms energy: -214.900274 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -61.755 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: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -645.652823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.652823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.652823 (E_RNA) where: Base-Base interactions energy: -429.542 where: short stacking energy: -195.757 Base-Backbone interact. energy: -0.130 local terms energy: -215.980625 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -46.830 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: 96 Temperature: 1.200000 Total energy: -443.523965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.523965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.523965 (E_RNA) where: Base-Base interactions energy: -251.292 where: short stacking energy: -130.801 Base-Backbone interact. energy: -0.919 local terms energy: -191.313354 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -29.501 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: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -476.236369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.236369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.236369 (E_RNA) where: Base-Base interactions energy: -305.906 where: short stacking energy: -138.031 Base-Backbone interact. energy: 0.301 local terms energy: -170.631120 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -25.235 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: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -367.641739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.641739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.641739 (E_RNA) where: Base-Base interactions energy: -218.941 where: short stacking energy: -105.334 Base-Backbone interact. energy: 0.165 local terms energy: -148.866003 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -11.660 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: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -216.940043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.940043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.940043 (E_RNA) where: Base-Base interactions energy: -68.201 where: short stacking energy: -57.477 Base-Backbone interact. energy: 0.374 local terms energy: -149.113259 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: 5.223 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: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -834.232247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.232247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.232247 (E_RNA) where: Base-Base interactions energy: -568.951 where: short stacking energy: -249.096 Base-Backbone interact. energy: -0.086 local terms energy: -265.195481 where: bonds (distance) C4'-P energy: -53.931 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -76.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -804.654579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.654579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.654579 (E_RNA) where: Base-Base interactions energy: -540.463 where: short stacking energy: -246.828 Base-Backbone interact. energy: -2.261 local terms energy: -261.931069 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -79.189 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: 97 Temperature: 1.000000 Total energy: -773.851680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.851680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.851680 (E_RNA) where: Base-Base interactions energy: -529.986 where: short stacking energy: -229.064 Base-Backbone interact. energy: -2.294 local terms energy: -241.571854 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -65.366 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: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -761.932712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.932712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.932712 (E_RNA) where: Base-Base interactions energy: -527.563 where: short stacking energy: -222.068 Base-Backbone interact. energy: -1.522 local terms energy: -232.847821 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -60.195 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: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -665.098760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.098760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.098760 (E_RNA) where: Base-Base interactions energy: -442.419 where: short stacking energy: -193.336 Base-Backbone interact. energy: -0.212 local terms energy: -222.468386 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -56.315 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: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -653.151920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.151920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.151920 (E_RNA) where: Base-Base interactions energy: -442.198 where: short stacking energy: -200.647 Base-Backbone interact. energy: 0.197 local terms energy: -211.150679 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -448.114455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.114455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.114455 (E_RNA) where: Base-Base interactions energy: -272.587 where: short stacking energy: -125.231 Base-Backbone interact. energy: -0.246 local terms energy: -175.281646 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -23.831 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: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -428.042565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.042565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.042565 (E_RNA) where: Base-Base interactions energy: -249.615 where: short stacking energy: -125.784 Base-Backbone interact. energy: -0.083 local terms energy: -178.345050 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -17.994 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: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -406.610064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.610064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.610064 (E_RNA) where: Base-Base interactions energy: -236.491 where: short stacking energy: -130.229 Base-Backbone interact. energy: 4.765 local terms energy: -174.884181 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -16.165 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: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -208.209445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.209445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.209445 (E_RNA) where: Base-Base interactions energy: -76.018 where: short stacking energy: -70.427 Base-Backbone interact. energy: -0.189 local terms energy: -132.002110 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: 2.746 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: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -828.803894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.803894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.803894 (E_RNA) where: Base-Base interactions energy: -568.737 where: short stacking energy: -254.853 Base-Backbone interact. energy: -0.680 local terms energy: -259.387310 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -71.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -818.351876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.351876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.351876 (E_RNA) where: Base-Base interactions energy: -558.077 where: short stacking energy: -250.214 Base-Backbone interact. energy: -1.075 local terms energy: -259.200232 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -75.012 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: 98 Temperature: 1.000000 Total energy: -792.219887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.219887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.219887 (E_RNA) where: Base-Base interactions energy: -556.008 where: short stacking energy: -241.828 Base-Backbone interact. energy: -0.517 local terms energy: -235.694483 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -62.372 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: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -758.225456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.225456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.225456 (E_RNA) where: Base-Base interactions energy: -537.124 where: short stacking energy: -221.796 Base-Backbone interact. energy: -1.030 local terms energy: -220.071417 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -59.676 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: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -743.476518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.476518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.476518 (E_RNA) where: Base-Base interactions energy: -501.623 where: short stacking energy: -237.175 Base-Backbone interact. energy: -0.182 local terms energy: -241.671171 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -55.207 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -66.528 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: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -667.245195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.245195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.245195 (E_RNA) where: Base-Base interactions energy: -449.540 where: short stacking energy: -192.088 Base-Backbone interact. energy: -1.822 local terms energy: -215.883082 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -46.580 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -53.122 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: 98 Temperature: 1.200000 Total energy: -431.411076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.411076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.411076 (E_RNA) where: Base-Base interactions energy: -258.386 where: short stacking energy: -118.782 Base-Backbone interact. energy: -0.537 local terms energy: -172.488000 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -28.620 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -405.525029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.525029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.525029 (E_RNA) where: Base-Base interactions energy: -223.507 where: short stacking energy: -120.731 Base-Backbone interact. energy: 0.754 local terms energy: -182.772421 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -28.062 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: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -348.849536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.849536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.849536 (E_RNA) where: Base-Base interactions energy: -195.571 where: short stacking energy: -109.851 Base-Backbone interact. energy: 2.131 local terms energy: -155.408799 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -28.298 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: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -210.256453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.256453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.256453 (E_RNA) where: Base-Base interactions energy: -61.518 where: short stacking energy: -61.197 Base-Backbone interact. energy: -0.358 local terms energy: -148.381190 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -1.859 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: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -843.253331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.253331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.253331 (E_RNA) where: Base-Base interactions energy: -575.210 where: short stacking energy: -243.582 Base-Backbone interact. energy: -0.344 local terms energy: -267.698656 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -74.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -799.440165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.440165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.440165 (E_RNA) where: Base-Base interactions energy: -527.726 where: short stacking energy: -231.882 Base-Backbone interact. energy: 0.429 local terms energy: -272.143506 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -45.867 tors. eta vs tors. theta energy: -68.397 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: 99 Temperature: 1.000000 Total energy: -792.414093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.414093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.414093 (E_RNA) where: Base-Base interactions energy: -543.770 where: short stacking energy: -228.681 Base-Backbone interact. energy: 0.241 local terms energy: -248.884509 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -64.787 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -738.963692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.963692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.963692 (E_RNA) where: Base-Base interactions energy: -490.626 where: short stacking energy: -218.651 Base-Backbone interact. energy: 2.281 local terms energy: -250.619429 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -61.452 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: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -690.418924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.418924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.418924 (E_RNA) where: Base-Base interactions energy: -462.322 where: short stacking energy: -215.465 Base-Backbone interact. energy: 1.580 local terms energy: -229.677474 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -61.686 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: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -661.760414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.760414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.760414 (E_RNA) where: Base-Base interactions energy: -428.696 where: short stacking energy: -202.780 Base-Backbone interact. energy: -0.504 local terms energy: -232.560018 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -55.197 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: 99 Temperature: 1.200000 Total energy: -459.630545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.630545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.630545 (E_RNA) where: Base-Base interactions energy: -257.084 where: short stacking energy: -154.674 Base-Backbone interact. energy: -0.907 local terms energy: -201.639883 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -31.117 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: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -295.673314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.673314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.673314 (E_RNA) where: Base-Base interactions energy: -145.416 where: short stacking energy: -88.658 Base-Backbone interact. energy: -0.811 local terms energy: -149.446291 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -2.035 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: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -399.531969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.531969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.531969 (E_RNA) where: Base-Base interactions energy: -232.683 where: short stacking energy: -108.678 Base-Backbone interact. energy: -0.672 local terms energy: -166.176228 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -16.995 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: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -215.033097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.033097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.033097 (E_RNA) where: Base-Base interactions energy: -66.757 where: short stacking energy: -61.139 Base-Backbone interact. energy: -0.530 local terms energy: -147.746654 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -5.177 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: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -828.854209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.854209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.854209 (E_RNA) where: Base-Base interactions energy: -569.384 where: short stacking energy: -243.255 Base-Backbone interact. energy: -1.067 local terms energy: -258.403168 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -41.691 tors. eta vs tors. theta energy: -71.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -814.449095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.449095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.449095 (E_RNA) where: Base-Base interactions energy: -541.932 where: short stacking energy: -253.676 Base-Backbone interact. energy: 0.170 local terms energy: -272.686502 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -51.814 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -45.279 tors. eta vs tors. theta energy: -77.442 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: 100 Temperature: 1.000000 Total energy: -775.048044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.048044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.048044 (E_RNA) where: Base-Base interactions energy: -532.043 where: short stacking energy: -244.228 Base-Backbone interact. energy: -0.968 local terms energy: -242.037146 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -66.884 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: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -741.494030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.494030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.494030 (E_RNA) where: Base-Base interactions energy: -494.316 where: short stacking energy: -220.516 Base-Backbone interact. energy: -0.045 local terms energy: -247.132416 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -66.351 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: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -703.179124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.179124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.179124 (E_RNA) where: Base-Base interactions energy: -461.899 where: short stacking energy: -210.265 Base-Backbone interact. energy: -1.297 local terms energy: -239.982957 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -61.796 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: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -655.145857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.145857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.145857 (E_RNA) where: Base-Base interactions energy: -451.032 where: short stacking energy: -200.645 Base-Backbone interact. energy: -2.068 local terms energy: -202.045739 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -54.011 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: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -336.109662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.109662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.109662 (E_RNA) where: Base-Base interactions energy: -177.058 where: short stacking energy: -118.827 Base-Backbone interact. energy: -1.109 local terms energy: -157.943506 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -14.542 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: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -390.184159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.184159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.184159 (E_RNA) where: Base-Base interactions energy: -202.337 where: short stacking energy: -111.202 Base-Backbone interact. energy: -0.797 local terms energy: -187.050429 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -20.536 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: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -375.634702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.634702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.634702 (E_RNA) where: Base-Base interactions energy: -200.528 where: short stacking energy: -105.449 Base-Backbone interact. energy: 0.642 local terms energy: -175.748954 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -18.204 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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -220.568222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.568222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.568222 (E_RNA) where: Base-Base interactions energy: -92.388 where: short stacking energy: -71.500 Base-Backbone interact. energy: 1.575 local terms energy: -129.754802 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -4.178 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: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -819.014705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.014705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.014705 (E_RNA) where: Base-Base interactions energy: -560.739 where: short stacking energy: -243.503 Base-Backbone interact. energy: -1.462 local terms energy: -256.814503 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -67.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -831.490688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.490688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.490688 (E_RNA) where: Base-Base interactions energy: -571.033 where: short stacking energy: -252.577 Base-Backbone interact. energy: 3.016 local terms energy: -263.473368 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -75.196 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: 101 Temperature: 1.000000 Total energy: -784.860333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.860333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.860333 (E_RNA) where: Base-Base interactions energy: -545.113 where: short stacking energy: -245.271 Base-Backbone interact. energy: -0.253 local terms energy: -239.495225 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -72.335 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: 101 Temperature: 1.050000 Total energy: -734.917579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.917579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.917579 (E_RNA) where: Base-Base interactions energy: -490.668 where: short stacking energy: -233.064 Base-Backbone interact. energy: -0.496 local terms energy: -243.753290 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -71.015 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: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -722.633633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.633633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.633633 (E_RNA) where: Base-Base interactions energy: -485.910 where: short stacking energy: -212.682 Base-Backbone interact. energy: -0.669 local terms energy: -236.054635 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -62.973 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -648.043419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.043419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.043419 (E_RNA) where: Base-Base interactions energy: -434.345 where: short stacking energy: -199.228 Base-Backbone interact. energy: -1.300 local terms energy: -212.398029 where: bonds (distance) C4'-P energy: -48.259 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -44.621 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: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -346.242167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.242167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.242167 (E_RNA) where: Base-Base interactions energy: -174.680 where: short stacking energy: -102.626 Base-Backbone interact. energy: 3.724 local terms energy: -175.285448 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -23.593 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: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -397.481146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.481146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.481146 (E_RNA) where: Base-Base interactions energy: -212.948 where: short stacking energy: -111.807 Base-Backbone interact. energy: -1.547 local terms energy: -182.986332 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -21.453 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: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -401.059599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.059599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.059599 (E_RNA) where: Base-Base interactions energy: -253.777 where: short stacking energy: -134.372 Base-Backbone interact. energy: 2.306 local terms energy: -149.588484 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -18.741 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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -216.068987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.068987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.068987 (E_RNA) where: Base-Base interactions energy: -73.721 where: short stacking energy: -61.723 Base-Backbone interact. energy: -0.907 local terms energy: -141.441040 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: 1.630 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: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -850.984140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.984140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.984140 (E_RNA) where: Base-Base interactions energy: -593.827 where: short stacking energy: -258.471 Base-Backbone interact. energy: -1.475 local terms energy: -255.682476 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -73.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -806.352769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.352769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.352769 (E_RNA) where: Base-Base interactions energy: -565.352 where: short stacking energy: -237.266 Base-Backbone interact. energy: -0.623 local terms energy: -240.377095 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -67.641 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: 102 Temperature: 1.000000 Total energy: -778.391947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.391947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.391947 (E_RNA) where: Base-Base interactions energy: -541.954 where: short stacking energy: -256.380 Base-Backbone interact. energy: -0.128 local terms energy: -236.310676 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -71.657 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: 102 Temperature: 1.050000 Total energy: -724.759241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.759241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.759241 (E_RNA) where: Base-Base interactions energy: -481.849 where: short stacking energy: -212.037 Base-Backbone interact. energy: -1.036 local terms energy: -241.874689 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -60.805 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: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -720.253528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.253528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.253528 (E_RNA) where: Base-Base interactions energy: -495.057 where: short stacking energy: -215.946 Base-Backbone interact. energy: -0.759 local terms energy: -224.437071 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -60.273 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: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -680.933268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.933268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.933268 (E_RNA) where: Base-Base interactions energy: -445.381 where: short stacking energy: -207.457 Base-Backbone interact. energy: -0.584 local terms energy: -234.967989 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -67.938 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: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -414.131510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.131510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.131510 (E_RNA) where: Base-Base interactions energy: -252.444 where: short stacking energy: -121.674 Base-Backbone interact. energy: -0.067 local terms energy: -161.620419 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -15.318 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: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -301.163253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.163253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.163253 (E_RNA) where: Base-Base interactions energy: -151.509 where: short stacking energy: -87.639 Base-Backbone interact. energy: -1.855 local terms energy: -147.799762 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -2.742 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: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -367.056416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.056416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.056416 (E_RNA) where: Base-Base interactions energy: -216.926 where: short stacking energy: -118.925 Base-Backbone interact. energy: -0.416 local terms energy: -149.714860 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -27.306 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: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -206.028554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.028554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.028554 (E_RNA) where: Base-Base interactions energy: -84.128 where: short stacking energy: -67.684 Base-Backbone interact. energy: -1.660 local terms energy: -120.241238 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: 4.689 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: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -844.371809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.371809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.371809 (E_RNA) where: Base-Base interactions energy: -572.009 where: short stacking energy: -254.783 Base-Backbone interact. energy: 0.240 local terms energy: -272.602471 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -63.144 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -70.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -814.988185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.988185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.988185 (E_RNA) where: Base-Base interactions energy: -571.909 where: short stacking energy: -233.627 Base-Backbone interact. energy: -0.529 local terms energy: -242.549824 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -62.901 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: 103 Temperature: 1.000000 Total energy: -791.944297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.944297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.944297 (E_RNA) where: Base-Base interactions energy: -533.635 where: short stacking energy: -241.771 Base-Backbone interact. energy: -0.491 local terms energy: -257.818759 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -56.138 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -70.184 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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -749.648617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.648617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.648617 (E_RNA) where: Base-Base interactions energy: -513.408 where: short stacking energy: -224.610 Base-Backbone interact. energy: -0.035 local terms energy: -236.206372 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -59.242 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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -719.517642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.517642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.517642 (E_RNA) where: Base-Base interactions energy: -474.161 where: short stacking energy: -204.169 Base-Backbone interact. energy: 0.030 local terms energy: -245.386179 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -62.103 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: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -703.561855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.561855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.561855 (E_RNA) where: Base-Base interactions energy: -481.243 where: short stacking energy: -212.363 Base-Backbone interact. energy: -0.501 local terms energy: -221.817179 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -57.004 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: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -408.467592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.467592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.467592 (E_RNA) where: Base-Base interactions energy: -230.438 where: short stacking energy: -119.149 Base-Backbone interact. energy: -0.895 local terms energy: -177.134202 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -14.900 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: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -368.346345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.346345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.346345 (E_RNA) where: Base-Base interactions energy: -204.225 where: short stacking energy: -111.090 Base-Backbone interact. energy: -1.272 local terms energy: -162.849633 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -19.321 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: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -294.252784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.252784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.252784 (E_RNA) where: Base-Base interactions energy: -147.415 where: short stacking energy: -85.787 Base-Backbone interact. energy: -0.072 local terms energy: -146.766041 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -3.640 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: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -215.679646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.679646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.679646 (E_RNA) where: Base-Base interactions energy: -74.361 where: short stacking energy: -46.863 Base-Backbone interact. energy: -0.491 local terms energy: -140.826896 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -1.109 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: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -856.776003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.776003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.776003 (E_RNA) where: Base-Base interactions energy: -589.845 where: short stacking energy: -250.136 Base-Backbone interact. energy: -0.962 local terms energy: -265.968438 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -69.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -797.304423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.304423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.304423 (E_RNA) where: Base-Base interactions energy: -571.808 where: short stacking energy: -241.202 Base-Backbone interact. energy: -1.382 local terms energy: -224.114330 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -55.535 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: 104 Temperature: 1.000000 Total energy: -784.980264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.980264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.980264 (E_RNA) where: Base-Base interactions energy: -554.494 where: short stacking energy: -243.825 Base-Backbone interact. energy: -0.092 local terms energy: -230.393854 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -54.510 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -64.295 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: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -764.611042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.611042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.611042 (E_RNA) where: Base-Base interactions energy: -524.065 where: short stacking energy: -228.789 Base-Backbone interact. energy: -0.412 local terms energy: -240.134305 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -70.895 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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -714.171336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.171336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.171336 (E_RNA) where: Base-Base interactions energy: -473.213 where: short stacking energy: -219.308 Base-Backbone interact. energy: -0.321 local terms energy: -240.637685 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -58.996 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: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -671.466833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.466833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.466833 (E_RNA) where: Base-Base interactions energy: -456.449 where: short stacking energy: -198.181 Base-Backbone interact. energy: -0.934 local terms energy: -214.083835 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -53.488 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: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -418.997893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.997893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.997893 (E_RNA) where: Base-Base interactions energy: -246.346 where: short stacking energy: -133.312 Base-Backbone interact. energy: -0.085 local terms energy: -172.567124 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -22.739 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: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -412.798983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.798983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.798983 (E_RNA) where: Base-Base interactions energy: -234.079 where: short stacking energy: -132.416 Base-Backbone interact. energy: 7.137 local terms energy: -185.856210 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -30.882 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: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -284.884468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.884468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.884468 (E_RNA) where: Base-Base interactions energy: -167.021 where: short stacking energy: -92.753 Base-Backbone interact. energy: -2.315 local terms energy: -115.549233 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: 5.416 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: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -214.127453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.127453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.127453 (E_RNA) where: Base-Base interactions energy: -87.257 where: short stacking energy: -86.332 Base-Backbone interact. energy: 4.674 local terms energy: -131.543769 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -6.282 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: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -863.659698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.659698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.659698 (E_RNA) where: Base-Base interactions energy: -590.759 where: short stacking energy: -251.485 Base-Backbone interact. energy: -1.234 local terms energy: -271.666757 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -57.703 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -71.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -798.617358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.617358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.617358 (E_RNA) where: Base-Base interactions energy: -550.231 where: short stacking energy: -230.927 Base-Backbone interact. energy: -0.303 local terms energy: -248.084160 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -61.809 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: 105 Temperature: 1.000000 Total energy: -782.469892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.469892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.469892 (E_RNA) where: Base-Base interactions energy: -534.327 where: short stacking energy: -246.337 Base-Backbone interact. energy: -0.951 local terms energy: -247.191835 where: bonds (distance) C4'-P energy: -56.619 bonds (distance) P-C4' energy: -43.068 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -60.488 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: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -744.091588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.091588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.091588 (E_RNA) where: Base-Base interactions energy: -509.304 where: short stacking energy: -231.276 Base-Backbone interact. energy: -0.639 local terms energy: -234.148116 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -66.736 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: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -689.713443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.713443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.713443 (E_RNA) where: Base-Base interactions energy: -461.793 where: short stacking energy: -191.416 Base-Backbone interact. energy: -0.650 local terms energy: -227.271210 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -54.226 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: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -637.774412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.774412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.774412 (E_RNA) where: Base-Base interactions energy: -412.179 where: short stacking energy: -182.057 Base-Backbone interact. energy: -0.448 local terms energy: -225.146894 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -50.228 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: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -432.161717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.161717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.161717 (E_RNA) where: Base-Base interactions energy: -264.965 where: short stacking energy: -139.982 Base-Backbone interact. energy: -1.009 local terms energy: -166.187570 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -30.657 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: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -406.331127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.331127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.331127 (E_RNA) where: Base-Base interactions energy: -237.490 where: short stacking energy: -119.171 Base-Backbone interact. energy: -1.006 local terms energy: -167.835506 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -18.765 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: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -316.818176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.818176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.818176 (E_RNA) where: Base-Base interactions energy: -140.671 where: short stacking energy: -89.733 Base-Backbone interact. energy: 0.808 local terms energy: -176.955068 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -14.465 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: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -221.299913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.299913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.299913 (E_RNA) where: Base-Base interactions energy: -72.861 where: short stacking energy: -74.337 Base-Backbone interact. energy: -0.323 local terms energy: -148.115390 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: 2.398 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: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -831.204412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.204412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.204412 (E_RNA) where: Base-Base interactions energy: -574.042 where: short stacking energy: -240.648 Base-Backbone interact. energy: 0.062 local terms energy: -257.224328 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -67.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -808.360528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.360528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.360528 (E_RNA) where: Base-Base interactions energy: -562.267 where: short stacking energy: -235.525 Base-Backbone interact. energy: -1.629 local terms energy: -244.464394 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -67.400 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: 106 Temperature: 1.000000 Total energy: -768.327714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.327714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.327714 (E_RNA) where: Base-Base interactions energy: -527.245 where: short stacking energy: -230.675 Base-Backbone interact. energy: -0.518 local terms energy: -240.564316 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -68.266 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: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -751.882316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.882316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.882316 (E_RNA) where: Base-Base interactions energy: -522.054 where: short stacking energy: -225.065 Base-Backbone interact. energy: -0.558 local terms energy: -229.270012 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -60.070 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: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -698.516184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.516184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.516184 (E_RNA) where: Base-Base interactions energy: -463.306 where: short stacking energy: -223.508 Base-Backbone interact. energy: -2.384 local terms energy: -232.825649 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -59.820 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: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -630.262575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.262575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.262575 (E_RNA) where: Base-Base interactions energy: -415.799 where: short stacking energy: -187.837 Base-Backbone interact. energy: -2.375 local terms energy: -212.088693 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -49.575 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: 106 Temperature: 1.200000 Total energy: -435.567440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.567440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.567440 (E_RNA) where: Base-Base interactions energy: -261.896 where: short stacking energy: -145.708 Base-Backbone interact. energy: -1.370 local terms energy: -172.301453 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -24.823 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: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -397.069801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.069801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.069801 (E_RNA) where: Base-Base interactions energy: -229.660 where: short stacking energy: -116.453 Base-Backbone interact. energy: 3.101 local terms energy: -170.510453 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -20.428 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: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -291.877138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.877138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.877138 (E_RNA) where: Base-Base interactions energy: -146.213 where: short stacking energy: -90.783 Base-Backbone interact. energy: 1.270 local terms energy: -146.934090 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -3.207 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: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -209.630857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.630857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.630857 (E_RNA) where: Base-Base interactions energy: -82.768 where: short stacking energy: -76.192 Base-Backbone interact. energy: 0.159 local terms energy: -127.022422 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -4.983 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: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -830.696390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.696390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.696390 (E_RNA) where: Base-Base interactions energy: -567.575 where: short stacking energy: -246.337 Base-Backbone interact. energy: -1.943 local terms energy: -261.178436 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -69.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -805.482947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.482947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.482947 (E_RNA) where: Base-Base interactions energy: -556.380 where: short stacking energy: -226.845 Base-Backbone interact. energy: -0.917 local terms energy: -248.186186 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -65.191 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: 107 Temperature: 1.000000 Total energy: -785.019842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.019842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.019842 (E_RNA) where: Base-Base interactions energy: -536.615 where: short stacking energy: -228.690 Base-Backbone interact. energy: -0.436 local terms energy: -247.969021 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -58.064 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -71.969 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: 107 Temperature: 1.050000 Total energy: -722.579252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.579252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.579252 (E_RNA) where: Base-Base interactions energy: -481.317 where: short stacking energy: -222.370 Base-Backbone interact. energy: -0.964 local terms energy: -240.298388 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -64.526 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: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -724.293703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.293703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.293703 (E_RNA) where: Base-Base interactions energy: -502.233 where: short stacking energy: -236.258 Base-Backbone interact. energy: -0.546 local terms energy: -221.514525 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -60.701 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: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -638.336432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.336432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.336432 (E_RNA) where: Base-Base interactions energy: -432.290 where: short stacking energy: -194.901 Base-Backbone interact. energy: -1.513 local terms energy: -204.533898 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -40.949 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: 107 Temperature: 1.200000 Total energy: -430.123637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.123637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.123637 (E_RNA) where: Base-Base interactions energy: -231.944 where: short stacking energy: -137.199 Base-Backbone interact. energy: -1.354 local terms energy: -196.825761 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -26.717 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: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -415.319115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.319115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.319115 (E_RNA) where: Base-Base interactions energy: -232.854 where: short stacking energy: -125.795 Base-Backbone interact. energy: -1.262 local terms energy: -181.203386 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -23.071 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: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -286.080227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.080227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.080227 (E_RNA) where: Base-Base interactions energy: -135.000 where: short stacking energy: -71.373 Base-Backbone interact. energy: -1.268 local terms energy: -149.812375 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: 2.899 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: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -208.077332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.077332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.077332 (E_RNA) where: Base-Base interactions energy: -77.917 where: short stacking energy: -41.803 Base-Backbone interact. energy: -0.740 local terms energy: -129.420622 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: 11.157 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: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -834.308561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.308561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.308561 (E_RNA) where: Base-Base interactions energy: -586.827 where: short stacking energy: -240.296 Base-Backbone interact. energy: -0.121 local terms energy: -247.360597 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -65.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -811.334487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.334487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.334487 (E_RNA) where: Base-Base interactions energy: -556.455 where: short stacking energy: -231.676 Base-Backbone interact. energy: -1.486 local terms energy: -253.393851 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -72.512 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: 108 Temperature: 1.000000 Total energy: -775.894277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.894277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.894277 (E_RNA) where: Base-Base interactions energy: -532.913 where: short stacking energy: -219.873 Base-Backbone interact. energy: -1.424 local terms energy: -241.556932 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -67.136 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: 108 Temperature: 1.050000 Total energy: -749.698467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.698467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.698467 (E_RNA) where: Base-Base interactions energy: -503.689 where: short stacking energy: -222.612 Base-Backbone interact. energy: -2.113 local terms energy: -243.896667 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -65.214 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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -713.428653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.428653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.428653 (E_RNA) where: Base-Base interactions energy: -498.599 where: short stacking energy: -212.450 Base-Backbone interact. energy: -0.488 local terms energy: -214.342346 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -57.075 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: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -636.022234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.022234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.022234 (E_RNA) where: Base-Base interactions energy: -433.015 where: short stacking energy: -197.485 Base-Backbone interact. energy: -0.664 local terms energy: -202.343313 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -50.052 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: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -448.864542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.864542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.864542 (E_RNA) where: Base-Base interactions energy: -257.786 where: short stacking energy: -129.699 Base-Backbone interact. energy: -1.108 local terms energy: -189.970785 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -32.587 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: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -398.616024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.616024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.616024 (E_RNA) where: Base-Base interactions energy: -235.062 where: short stacking energy: -125.790 Base-Backbone interact. energy: 2.077 local terms energy: -165.631072 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -24.364 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: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -303.127373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.127373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.127373 (E_RNA) where: Base-Base interactions energy: -152.627 where: short stacking energy: -75.799 Base-Backbone interact. energy: -1.169 local terms energy: -149.331145 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -4.699 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: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -212.949885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.949885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.949885 (E_RNA) where: Base-Base interactions energy: -59.569 where: short stacking energy: -57.176 Base-Backbone interact. energy: -0.318 local terms energy: -153.063578 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -52.132 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -0.809 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: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -828.890970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.890970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.890970 (E_RNA) where: Base-Base interactions energy: -577.523 where: short stacking energy: -240.214 Base-Backbone interact. energy: -2.231 local terms energy: -249.136989 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -69.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -800.074315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.074315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.074315 (E_RNA) where: Base-Base interactions energy: -540.450 where: short stacking energy: -242.445 Base-Backbone interact. energy: -0.680 local terms energy: -258.944305 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -69.632 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: 109 Temperature: 1.000000 Total energy: -801.707750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.707750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.707750 (E_RNA) where: Base-Base interactions energy: -550.892 where: short stacking energy: -250.206 Base-Backbone interact. energy: -0.003 local terms energy: -250.812841 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -72.563 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: 109 Temperature: 1.050000 Total energy: -743.597406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.597406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.597406 (E_RNA) where: Base-Base interactions energy: -510.450 where: short stacking energy: -223.960 Base-Backbone interact. energy: -1.711 local terms energy: -231.436539 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -52.218 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -63.241 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: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -734.152272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.152272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.152272 (E_RNA) where: Base-Base interactions energy: -493.184 where: short stacking energy: -212.330 Base-Backbone interact. energy: -3.162 local terms energy: -237.806267 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -56.505 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: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -626.674780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.674780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.674780 (E_RNA) where: Base-Base interactions energy: -418.347 where: short stacking energy: -183.107 Base-Backbone interact. energy: -0.845 local terms energy: -207.482961 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -46.578 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: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -439.111920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.111920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.111920 (E_RNA) where: Base-Base interactions energy: -262.167 where: short stacking energy: -157.093 Base-Backbone interact. energy: 1.952 local terms energy: -178.896514 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -29.899 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: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -420.064260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.064260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.064260 (E_RNA) where: Base-Base interactions energy: -238.816 where: short stacking energy: -118.756 Base-Backbone interact. energy: -0.584 local terms energy: -180.664396 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -20.792 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: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -247.869039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.869039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.869039 (E_RNA) where: Base-Base interactions energy: -108.102 where: short stacking energy: -81.204 Base-Backbone interact. energy: -1.942 local terms energy: -137.825399 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -4.271 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: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -252.631726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.631726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.631726 (E_RNA) where: Base-Base interactions energy: -117.787 where: short stacking energy: -90.254 Base-Backbone interact. energy: -1.157 local terms energy: -133.687794 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -4.687 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: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -833.189793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.189793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.189793 (E_RNA) where: Base-Base interactions energy: -575.462 where: short stacking energy: -251.166 Base-Backbone interact. energy: -2.152 local terms energy: -255.576141 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -72.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -800.391614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.391614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.391614 (E_RNA) where: Base-Base interactions energy: -535.726 where: short stacking energy: -246.988 Base-Backbone interact. energy: -0.486 local terms energy: -264.179604 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -74.845 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: 110 Temperature: 1.000000 Total energy: -791.517983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.517983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.517983 (E_RNA) where: Base-Base interactions energy: -545.262 where: short stacking energy: -256.601 Base-Backbone interact. energy: 3.324 local terms energy: -249.580576 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -72.479 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: 110 Temperature: 1.050000 Total energy: -726.471181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.471181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.471181 (E_RNA) where: Base-Base interactions energy: -529.814 where: short stacking energy: -210.330 Base-Backbone interact. energy: 0.652 local terms energy: -197.309997 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -59.644 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: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -742.008828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.008828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.008828 (E_RNA) where: Base-Base interactions energy: -498.138 where: short stacking energy: -217.762 Base-Backbone interact. energy: -0.397 local terms energy: -243.473865 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -62.969 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: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -680.235312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.235312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.235312 (E_RNA) where: Base-Base interactions energy: -472.159 where: short stacking energy: -200.930 Base-Backbone interact. energy: 4.089 local terms energy: -212.165319 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -52.099 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -453.150235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.150235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.150235 (E_RNA) where: Base-Base interactions energy: -247.910 where: short stacking energy: -146.341 Base-Backbone interact. energy: -0.116 local terms energy: -205.124896 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -38.836 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: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -391.749345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.749345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.749345 (E_RNA) where: Base-Base interactions energy: -210.617 where: short stacking energy: -105.942 Base-Backbone interact. energy: -1.204 local terms energy: -179.928493 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -18.052 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: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -234.330835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.330835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.330835 (E_RNA) where: Base-Base interactions energy: -104.094 where: short stacking energy: -69.997 Base-Backbone interact. energy: -0.720 local terms energy: -129.515942 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: 2.931 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: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -245.167391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.167391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.167391 (E_RNA) where: Base-Base interactions energy: -101.220 where: short stacking energy: -73.921 Base-Backbone interact. energy: 1.620 local terms energy: -145.566685 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: 0.707 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: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -832.060640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.060640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.060640 (E_RNA) where: Base-Base interactions energy: -565.038 where: short stacking energy: -238.541 Base-Backbone interact. energy: -0.576 local terms energy: -266.446151 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -59.500 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -72.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -801.643651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.643651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.643651 (E_RNA) where: Base-Base interactions energy: -561.426 where: short stacking energy: -237.276 Base-Backbone interact. energy: 0.956 local terms energy: -241.173508 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -65.378 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: 111 Temperature: 1.000000 Total energy: -767.180236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.180236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.180236 (E_RNA) where: Base-Base interactions energy: -526.896 where: short stacking energy: -227.576 Base-Backbone interact. energy: -0.073 local terms energy: -240.211051 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -66.931 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: 111 Temperature: 1.050000 Total energy: -733.718825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.718825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.718825 (E_RNA) where: Base-Base interactions energy: -506.671 where: short stacking energy: -219.592 Base-Backbone interact. energy: -0.367 local terms energy: -226.680759 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -53.126 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: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -745.970281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.970281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.970281 (E_RNA) where: Base-Base interactions energy: -507.110 where: short stacking energy: -228.924 Base-Backbone interact. energy: -0.327 local terms energy: -238.533351 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -57.971 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: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -673.576868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.576868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.576868 (E_RNA) where: Base-Base interactions energy: -463.317 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.860 local terms energy: -209.399000 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -52.289 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: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -431.529237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.529237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.529237 (E_RNA) where: Base-Base interactions energy: -229.554 where: short stacking energy: -119.754 Base-Backbone interact. energy: -0.638 local terms energy: -201.337445 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -25.841 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: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -391.729263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.729263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.729263 (E_RNA) where: Base-Base interactions energy: -221.571 where: short stacking energy: -132.325 Base-Backbone interact. energy: -0.502 local terms energy: -169.656256 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -22.730 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: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -299.155231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.155231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.155231 (E_RNA) where: Base-Base interactions energy: -150.000 where: short stacking energy: -87.944 Base-Backbone interact. energy: -2.556 local terms energy: -146.599035 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -9.364 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: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -263.410519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.410519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.410519 (E_RNA) where: Base-Base interactions energy: -131.913 where: short stacking energy: -73.414 Base-Backbone interact. energy: -0.350 local terms energy: -131.147856 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -2.354 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: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -824.889183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.889183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.889183 (E_RNA) where: Base-Base interactions energy: -553.448 where: short stacking energy: -242.680 Base-Backbone interact. energy: -2.186 local terms energy: -269.254748 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -69.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -798.598687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.598687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.598687 (E_RNA) where: Base-Base interactions energy: -553.752 where: short stacking energy: -236.760 Base-Backbone interact. energy: -2.072 local terms energy: -242.774989 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -67.986 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: 112 Temperature: 1.000000 Total energy: -775.659618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.659618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.659618 (E_RNA) where: Base-Base interactions energy: -520.930 where: short stacking energy: -234.521 Base-Backbone interact. energy: -0.680 local terms energy: -254.049802 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -76.500 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: 112 Temperature: 1.050000 Total energy: -760.297722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.297722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.297722 (E_RNA) where: Base-Base interactions energy: -532.648 where: short stacking energy: -219.595 Base-Backbone interact. energy: -0.515 local terms energy: -227.133863 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -54.053 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: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -741.667655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.667655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.667655 (E_RNA) where: Base-Base interactions energy: -513.958 where: short stacking energy: -214.127 Base-Backbone interact. energy: -0.920 local terms energy: -226.789811 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -60.703 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: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -653.704686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.704686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.704686 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -195.750 Base-Backbone interact. energy: 0.669 local terms energy: -213.448308 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -48.946 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: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -445.867252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.867252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.867252 (E_RNA) where: Base-Base interactions energy: -263.089 where: short stacking energy: -149.465 Base-Backbone interact. energy: 2.142 local terms energy: -184.920199 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -25.656 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: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -405.973928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.973928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.973928 (E_RNA) where: Base-Base interactions energy: -235.631 where: short stacking energy: -134.930 Base-Backbone interact. energy: -1.474 local terms energy: -168.868794 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -25.090 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: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -303.360919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.360919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.360919 (E_RNA) where: Base-Base interactions energy: -156.786 where: short stacking energy: -97.348 Base-Backbone interact. energy: -1.208 local terms energy: -145.367436 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -2.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -201.482993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.482993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.482993 (E_RNA) where: Base-Base interactions energy: -66.035 where: short stacking energy: -58.862 Base-Backbone interact. energy: -0.616 local terms energy: -134.831347 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: 6.219 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: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -844.192087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.192087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.192087 (E_RNA) where: Base-Base interactions energy: -582.961 where: short stacking energy: -249.091 Base-Backbone interact. energy: -1.456 local terms energy: -259.774632 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -68.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -790.453520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.453520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.453520 (E_RNA) where: Base-Base interactions energy: -548.649 where: short stacking energy: -247.492 Base-Backbone interact. energy: -0.659 local terms energy: -241.145638 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -71.149 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: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -781.166267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.166267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.166267 (E_RNA) where: Base-Base interactions energy: -545.593 where: short stacking energy: -248.833 Base-Backbone interact. energy: -0.412 local terms energy: -235.160881 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -69.131 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: 113 Temperature: 1.050000 Total energy: -765.405513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.405513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.405513 (E_RNA) where: Base-Base interactions energy: -524.495 where: short stacking energy: -225.997 Base-Backbone interact. energy: -0.529 local terms energy: -240.381354 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -59.166 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: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -723.890362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.890362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.890362 (E_RNA) where: Base-Base interactions energy: -487.792 where: short stacking energy: -209.143 Base-Backbone interact. energy: -1.491 local terms energy: -234.606788 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -56.867 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: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -643.482673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.482673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.482673 (E_RNA) where: Base-Base interactions energy: -432.131 where: short stacking energy: -201.712 Base-Backbone interact. energy: -1.037 local terms energy: -210.314895 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -46.616 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: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -433.271463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.271463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.271463 (E_RNA) where: Base-Base interactions energy: -245.363 where: short stacking energy: -129.705 Base-Backbone interact. energy: -1.352 local terms energy: -186.556801 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -21.166 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: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -405.648870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.648870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.648870 (E_RNA) where: Base-Base interactions energy: -236.340 where: short stacking energy: -128.978 Base-Backbone interact. energy: 1.058 local terms energy: -170.367292 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -21.268 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: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -325.747535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.747535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.747535 (E_RNA) where: Base-Base interactions energy: -172.911 where: short stacking energy: -93.307 Base-Backbone interact. energy: -1.132 local terms energy: -151.703650 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -8.495 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: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -205.859200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.859200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.859200 (E_RNA) where: Base-Base interactions energy: -68.613 where: short stacking energy: -55.633 Base-Backbone interact. energy: 0.741 local terms energy: -137.987091 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: 8.525 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: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -838.463604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.463604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.463604 (E_RNA) where: Base-Base interactions energy: -584.657 where: short stacking energy: -248.029 Base-Backbone interact. energy: 1.097 local terms energy: -254.903273 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -65.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -793.454475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.454475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.454475 (E_RNA) where: Base-Base interactions energy: -544.303 where: short stacking energy: -240.579 Base-Backbone interact. energy: 0.412 local terms energy: -249.563769 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -72.082 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: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -773.081474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.081474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.081474 (E_RNA) where: Base-Base interactions energy: -541.716 where: short stacking energy: -230.194 Base-Backbone interact. energy: -0.421 local terms energy: -230.944961 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -63.148 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: 114 Temperature: 1.050000 Total energy: -766.212186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.212186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.212186 (E_RNA) where: Base-Base interactions energy: -541.539 where: short stacking energy: -231.361 Base-Backbone interact. energy: 0.488 local terms energy: -225.161288 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -64.363 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -736.561962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.561962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.561962 (E_RNA) where: Base-Base interactions energy: -503.558 where: short stacking energy: -218.631 Base-Backbone interact. energy: -0.882 local terms energy: -232.122480 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -66.235 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: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -647.047893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.047893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.047893 (E_RNA) where: Base-Base interactions energy: -418.262 where: short stacking energy: -202.526 Base-Backbone interact. energy: -0.249 local terms energy: -228.536844 where: bonds (distance) C4'-P energy: -38.019 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -66.704 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: 114 Temperature: 1.200000 Total energy: -432.920115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.920115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.920115 (E_RNA) where: Base-Base interactions energy: -248.079 where: short stacking energy: -107.203 Base-Backbone interact. energy: -0.779 local terms energy: -184.062232 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -21.293 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: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -387.879281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.879281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.879281 (E_RNA) where: Base-Base interactions energy: -205.411 where: short stacking energy: -108.463 Base-Backbone interact. energy: 0.224 local terms energy: -182.692302 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -21.377 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: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -244.391039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.391039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.391039 (E_RNA) where: Base-Base interactions energy: -94.198 where: short stacking energy: -80.449 Base-Backbone interact. energy: -0.265 local terms energy: -149.928719 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -10.307 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: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -340.299125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.299125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.299125 (E_RNA) where: Base-Base interactions energy: -203.531 where: short stacking energy: -101.587 Base-Backbone interact. energy: -0.251 local terms energy: -136.517173 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -6.755 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: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -831.173861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.173861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.173861 (E_RNA) where: Base-Base interactions energy: -575.826 where: short stacking energy: -233.803 Base-Backbone interact. energy: -0.394 local terms energy: -254.954279 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -59.217 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -66.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -806.220777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.220777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.220777 (E_RNA) where: Base-Base interactions energy: -558.644 where: short stacking energy: -248.523 Base-Backbone interact. energy: -1.292 local terms energy: -246.284784 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -76.435 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: 115 Temperature: 1.000000 Total energy: -749.313859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.313859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.313859 (E_RNA) where: Base-Base interactions energy: -509.917 where: short stacking energy: -217.720 Base-Backbone interact. energy: 3.692 local terms energy: -243.089304 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -57.770 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: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -771.101036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.101036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.101036 (E_RNA) where: Base-Base interactions energy: -527.830 where: short stacking energy: -229.882 Base-Backbone interact. energy: -0.126 local terms energy: -243.144975 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -71.305 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: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -703.753986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.753986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.753986 (E_RNA) where: Base-Base interactions energy: -479.148 where: short stacking energy: -195.692 Base-Backbone interact. energy: -1.077 local terms energy: -223.528545 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -48.591 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: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -651.289543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.289543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.289543 (E_RNA) where: Base-Base interactions energy: -415.558 where: short stacking energy: -194.508 Base-Backbone interact. energy: -0.507 local terms energy: -235.225282 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -54.001 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: 115 Temperature: 1.200000 Total energy: -447.676975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.676975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.676975 (E_RNA) where: Base-Base interactions energy: -255.161 where: short stacking energy: -140.988 Base-Backbone interact. energy: -0.842 local terms energy: -191.673843 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -33.035 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: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -357.832266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.832266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.832266 (E_RNA) where: Base-Base interactions energy: -193.731 where: short stacking energy: -105.032 Base-Backbone interact. energy: -1.557 local terms energy: -162.544113 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -13.762 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: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -258.982424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.982424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.982424 (E_RNA) where: Base-Base interactions energy: -111.152 where: short stacking energy: -98.920 Base-Backbone interact. energy: -0.748 local terms energy: -147.082146 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -10.666 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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -277.610692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.610692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.610692 (E_RNA) where: Base-Base interactions energy: -143.006 where: short stacking energy: -91.132 Base-Backbone interact. energy: -0.149 local terms energy: -134.455547 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: 1.942 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: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -837.983111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.983111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.983111 (E_RNA) where: Base-Base interactions energy: -574.872 where: short stacking energy: -255.399 Base-Backbone interact. energy: -0.586 local terms energy: -262.524358 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -73.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -821.406603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.406603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.406603 (E_RNA) where: Base-Base interactions energy: -565.827 where: short stacking energy: -237.747 Base-Backbone interact. energy: -0.053 local terms energy: -255.526528 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -71.164 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: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -802.421378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.421378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.421378 (E_RNA) where: Base-Base interactions energy: -557.676 where: short stacking energy: -230.692 Base-Backbone interact. energy: -0.651 local terms energy: -244.094869 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -60.824 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: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -729.460464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.460464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.460464 (E_RNA) where: Base-Base interactions energy: -484.080 where: short stacking energy: -224.642 Base-Backbone interact. energy: 0.321 local terms energy: -245.701308 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -58.169 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: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -695.101711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.101711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.101711 (E_RNA) where: Base-Base interactions energy: -477.668 where: short stacking energy: -201.981 Base-Backbone interact. energy: -0.925 local terms energy: -216.508681 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -47.682 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: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -644.445826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.445826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.445826 (E_RNA) where: Base-Base interactions energy: -435.263 where: short stacking energy: -199.188 Base-Backbone interact. energy: 2.983 local terms energy: -212.165903 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -443.304238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.304238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.304238 (E_RNA) where: Base-Base interactions energy: -260.651 where: short stacking energy: -140.877 Base-Backbone interact. energy: -0.607 local terms energy: -182.046865 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -28.732 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: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -359.054080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.054080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.054080 (E_RNA) where: Base-Base interactions energy: -201.966 where: short stacking energy: -107.552 Base-Backbone interact. energy: -2.144 local terms energy: -154.944017 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -14.012 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -318.379343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.379343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.379343 (E_RNA) where: Base-Base interactions energy: -155.321 where: short stacking energy: -107.062 Base-Backbone interact. energy: -1.390 local terms energy: -161.667765 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -18.168 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: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -213.187142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.187142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.187142 (E_RNA) where: Base-Base interactions energy: -88.476 where: short stacking energy: -62.509 Base-Backbone interact. energy: 1.068 local terms energy: -125.779790 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: 9.262 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: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -848.046254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.046254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.046254 (E_RNA) where: Base-Base interactions energy: -581.409 where: short stacking energy: -256.233 Base-Backbone interact. energy: -0.186 local terms energy: -266.450988 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -73.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -830.308577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.308577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.308577 (E_RNA) where: Base-Base interactions energy: -587.539 where: short stacking energy: -242.352 Base-Backbone interact. energy: 2.389 local terms energy: -245.158161 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -69.365 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: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -790.072858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.072858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.072858 (E_RNA) where: Base-Base interactions energy: -549.067 where: short stacking energy: -227.961 Base-Backbone interact. energy: -2.108 local terms energy: -238.897345 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -57.042 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -59.015 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -758.257079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.257079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.257079 (E_RNA) where: Base-Base interactions energy: -522.123 where: short stacking energy: -226.311 Base-Backbone interact. energy: -0.946 local terms energy: -235.187841 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -66.357 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: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -712.747167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.747167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.747167 (E_RNA) where: Base-Base interactions energy: -490.967 where: short stacking energy: -220.495 Base-Backbone interact. energy: -0.147 local terms energy: -221.633306 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -58.611 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: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -634.862683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.862683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.862683 (E_RNA) where: Base-Base interactions energy: -418.631 where: short stacking energy: -189.352 Base-Backbone interact. energy: 1.549 local terms energy: -217.780399 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -44.429 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: 117 Temperature: 1.200000 Total energy: -410.237124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.237124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.237124 (E_RNA) where: Base-Base interactions energy: -235.218 where: short stacking energy: -120.099 Base-Backbone interact. energy: -1.090 local terms energy: -173.928669 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -20.821 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: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -362.857506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.857506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.857506 (E_RNA) where: Base-Base interactions energy: -194.818 where: short stacking energy: -115.732 Base-Backbone interact. energy: -1.072 local terms energy: -166.967835 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -25.107 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -347.767835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.767835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.767835 (E_RNA) where: Base-Base interactions energy: -203.414 where: short stacking energy: -107.579 Base-Backbone interact. energy: 6.742 local terms energy: -151.095486 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -8.242 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: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -214.379249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.379249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.379249 (E_RNA) where: Base-Base interactions energy: -93.572 where: short stacking energy: -72.386 Base-Backbone interact. energy: -0.985 local terms energy: -119.822102 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -2.470 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: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -862.626864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.626864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.626864 (E_RNA) where: Base-Base interactions energy: -596.791 where: short stacking energy: -243.769 Base-Backbone interact. energy: -0.641 local terms energy: -265.194672 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -56.377 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -72.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -823.585211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.585211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.585211 (E_RNA) where: Base-Base interactions energy: -558.009 where: short stacking energy: -234.287 Base-Backbone interact. energy: -2.015 local terms energy: -263.560390 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -67.237 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: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -787.213732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.213732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.213732 (E_RNA) where: Base-Base interactions energy: -554.617 where: short stacking energy: -224.228 Base-Backbone interact. energy: -0.734 local terms energy: -231.862657 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -64.068 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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -768.136425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.136425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.136425 (E_RNA) where: Base-Base interactions energy: -513.833 where: short stacking energy: -226.840 Base-Backbone interact. energy: -0.219 local terms energy: -254.084181 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -65.794 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: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -726.899217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.899217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.899217 (E_RNA) where: Base-Base interactions energy: -496.416 where: short stacking energy: -214.664 Base-Backbone interact. energy: -0.981 local terms energy: -229.501484 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -57.805 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: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -628.342906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.342906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.342906 (E_RNA) where: Base-Base interactions energy: -412.910 where: short stacking energy: -203.851 Base-Backbone interact. energy: -0.702 local terms energy: -214.730644 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -50.069 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: 118 Temperature: 1.200000 Total energy: -397.495544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.495544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.495544 (E_RNA) where: Base-Base interactions energy: -215.093 where: short stacking energy: -121.947 Base-Backbone interact. energy: -2.571 local terms energy: -179.831186 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -19.927 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: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -349.627371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.627371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.627371 (E_RNA) where: Base-Base interactions energy: -193.066 where: short stacking energy: -105.327 Base-Backbone interact. energy: -1.020 local terms energy: -155.541921 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -38.463 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -16.061 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: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -383.235624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.235624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.235624 (E_RNA) where: Base-Base interactions energy: -217.881 where: short stacking energy: -107.230 Base-Backbone interact. energy: -0.911 local terms energy: -164.443385 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -15.839 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: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -219.694776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.694776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.694776 (E_RNA) where: Base-Base interactions energy: -84.655 where: short stacking energy: -72.758 Base-Backbone interact. energy: 2.446 local terms energy: -137.486091 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -7.803 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: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -855.507087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.507087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.507087 (E_RNA) where: Base-Base interactions energy: -585.930 where: short stacking energy: -253.329 Base-Backbone interact. energy: -2.049 local terms energy: -267.528119 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -74.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -825.722223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.722223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.722223 (E_RNA) where: Base-Base interactions energy: -586.883 where: short stacking energy: -267.602 Base-Backbone interact. energy: -1.084 local terms energy: -237.755848 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -69.388 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: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -807.016865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.016865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.016865 (E_RNA) where: Base-Base interactions energy: -560.922 where: short stacking energy: -249.641 Base-Backbone interact. energy: 1.039 local terms energy: -247.133819 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -69.093 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: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -769.444996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.444996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.444996 (E_RNA) where: Base-Base interactions energy: -541.132 where: short stacking energy: -244.148 Base-Backbone interact. energy: -0.456 local terms energy: -227.856911 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -64.838 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: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -714.883885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.883885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.883885 (E_RNA) where: Base-Base interactions energy: -490.167 where: short stacking energy: -214.655 Base-Backbone interact. energy: -0.532 local terms energy: -224.184672 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -44.589 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -56.909 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: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -632.413046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.413046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.413046 (E_RNA) where: Base-Base interactions energy: -415.291 where: short stacking energy: -185.630 Base-Backbone interact. energy: -0.767 local terms energy: -216.355039 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -52.105 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: 119 Temperature: 1.200000 Total energy: -401.603295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.603295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.603295 (E_RNA) where: Base-Base interactions energy: -242.133 where: short stacking energy: -115.937 Base-Backbone interact. energy: 1.600 local terms energy: -161.070192 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -23.416 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: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -379.975602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.975602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.975602 (E_RNA) where: Base-Base interactions energy: -215.155 where: short stacking energy: -121.006 Base-Backbone interact. energy: -1.767 local terms energy: -163.053487 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -14.144 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: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -332.818005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.818005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.818005 (E_RNA) where: Base-Base interactions energy: -183.845 where: short stacking energy: -100.833 Base-Backbone interact. energy: 1.379 local terms energy: -150.351532 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -7.710 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: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -246.104583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.104583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.104583 (E_RNA) where: Base-Base interactions energy: -115.404 where: short stacking energy: -75.333 Base-Backbone interact. energy: -0.633 local terms energy: -130.067057 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: 1.687 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: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -852.708714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.708714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.708714 (E_RNA) where: Base-Base interactions energy: -592.936 where: short stacking energy: -248.086 Base-Backbone interact. energy: -0.344 local terms energy: -259.429027 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -53.162 flat angles C4'-P-C4' energy: -55.061 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -70.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -826.713291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.713291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.713291 (E_RNA) where: Base-Base interactions energy: -566.014 where: short stacking energy: -231.308 Base-Backbone interact. energy: -1.481 local terms energy: -259.219123 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -74.519 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: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -811.453605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.453605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.453605 (E_RNA) where: Base-Base interactions energy: -564.043 where: short stacking energy: -236.632 Base-Backbone interact. energy: -0.527 local terms energy: -246.883473 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -66.135 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: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -764.943619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.943619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.943619 (E_RNA) where: Base-Base interactions energy: -519.369 where: short stacking energy: -230.384 Base-Backbone interact. energy: -1.345 local terms energy: -244.230551 where: bonds (distance) C4'-P energy: -48.870 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -74.401 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: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -739.024544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.024544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.024544 (E_RNA) where: Base-Base interactions energy: -505.252 where: short stacking energy: -232.908 Base-Backbone interact. energy: 0.494 local terms energy: -234.267224 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -54.671 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: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -675.917641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.917641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.917641 (E_RNA) where: Base-Base interactions energy: -446.791 where: short stacking energy: -205.617 Base-Backbone interact. energy: -1.094 local terms energy: -228.032051 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -58.687 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -389.011851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.011851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.011851 (E_RNA) where: Base-Base interactions energy: -221.499 where: short stacking energy: -127.747 Base-Backbone interact. energy: -1.151 local terms energy: -166.361318 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -20.297 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -404.687167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.687167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.687167 (E_RNA) where: Base-Base interactions energy: -230.007 where: short stacking energy: -126.903 Base-Backbone interact. energy: -0.729 local terms energy: -173.950765 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -22.673 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: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -342.505502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.505502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.505502 (E_RNA) where: Base-Base interactions energy: -190.131 where: short stacking energy: -95.244 Base-Backbone interact. energy: -1.996 local terms energy: -150.378298 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -10.189 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: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -247.066158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.066158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.066158 (E_RNA) where: Base-Base interactions energy: -100.013 where: short stacking energy: -83.063 Base-Backbone interact. energy: 5.242 local terms energy: -152.296045 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -9.476 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: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -859.355245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.355245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.355245 (E_RNA) where: Base-Base interactions energy: -599.766 where: short stacking energy: -240.463 Base-Backbone interact. energy: -0.551 local terms energy: -259.038011 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -69.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -861.590539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.590539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.590539 (E_RNA) where: Base-Base interactions energy: -590.341 where: short stacking energy: -246.109 Base-Backbone interact. energy: -2.418 local terms energy: -268.831773 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -71.945 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: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -800.977367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.977367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.977367 (E_RNA) where: Base-Base interactions energy: -538.619 where: short stacking energy: -235.402 Base-Backbone interact. energy: -0.656 local terms energy: -261.702364 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -70.415 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: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -756.696236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.696236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.696236 (E_RNA) where: Base-Base interactions energy: -505.793 where: short stacking energy: -233.933 Base-Backbone interact. energy: -1.809 local terms energy: -249.094319 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -56.292 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -71.243 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: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -717.042064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.042064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.042064 (E_RNA) where: Base-Base interactions energy: -482.631 where: short stacking energy: -208.588 Base-Backbone interact. energy: -1.002 local terms energy: -233.408798 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -58.463 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: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -610.683953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.683953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.683953 (E_RNA) where: Base-Base interactions energy: -414.143 where: short stacking energy: -163.411 Base-Backbone interact. energy: 0.092 local terms energy: -196.632651 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -37.202 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: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -390.545975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.545975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.545975 (E_RNA) where: Base-Base interactions energy: -230.197 where: short stacking energy: -136.343 Base-Backbone interact. energy: -2.186 local terms energy: -158.163078 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -14.228 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: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -415.492731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.492731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.492731 (E_RNA) where: Base-Base interactions energy: -255.269 where: short stacking energy: -132.845 Base-Backbone interact. energy: 0.873 local terms energy: -161.096970 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -24.506 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: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -328.733070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.733070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.733070 (E_RNA) where: Base-Base interactions energy: -180.005 where: short stacking energy: -82.020 Base-Backbone interact. energy: 0.346 local terms energy: -149.074264 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -3.251 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: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -215.028134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.028134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.028134 (E_RNA) where: Base-Base interactions energy: -78.090 where: short stacking energy: -67.027 Base-Backbone interact. energy: 5.494 local terms energy: -142.432446 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: 7.701 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: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -876.329937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.329937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.329937 (E_RNA) where: Base-Base interactions energy: -607.215 where: short stacking energy: -252.229 Base-Backbone interact. energy: -0.578 local terms energy: -268.536942 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -73.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -846.701180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.701180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.701180 (E_RNA) where: Base-Base interactions energy: -584.048 where: short stacking energy: -235.878 Base-Backbone interact. energy: -0.820 local terms energy: -261.833176 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -67.451 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: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -821.301672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.301672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.301672 (E_RNA) where: Base-Base interactions energy: -569.308 where: short stacking energy: -246.767 Base-Backbone interact. energy: -0.804 local terms energy: -251.189857 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -74.580 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -744.838848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.838848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.838848 (E_RNA) where: Base-Base interactions energy: -490.005 where: short stacking energy: -227.318 Base-Backbone interact. energy: -1.552 local terms energy: -253.281564 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -64.748 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: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -726.270610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.270610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.270610 (E_RNA) where: Base-Base interactions energy: -494.705 where: short stacking energy: -216.514 Base-Backbone interact. energy: -1.625 local terms energy: -229.940263 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -56.274 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: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -631.138171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.138171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.138171 (E_RNA) where: Base-Base interactions energy: -413.276 where: short stacking energy: -186.801 Base-Backbone interact. energy: -0.826 local terms energy: -217.035510 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -44.529 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: 122 Temperature: 1.200000 Total energy: -430.486828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.486828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.486828 (E_RNA) where: Base-Base interactions energy: -245.099 where: short stacking energy: -141.732 Base-Backbone interact. energy: 1.257 local terms energy: -186.644406 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -30.363 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: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -387.594314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.594314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.594314 (E_RNA) where: Base-Base interactions energy: -224.606 where: short stacking energy: -117.222 Base-Backbone interact. energy: -1.683 local terms energy: -161.306123 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -17.577 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: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -250.429658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.429658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.429658 (E_RNA) where: Base-Base interactions energy: -106.576 where: short stacking energy: -76.093 Base-Backbone interact. energy: -0.906 local terms energy: -142.947407 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: 4.162 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: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -208.318190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.318190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.318190 (E_RNA) where: Base-Base interactions energy: -69.213 where: short stacking energy: -65.924 Base-Backbone interact. energy: -0.268 local terms energy: -138.837550 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -2.151 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: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -871.300718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.300718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.300718 (E_RNA) where: Base-Base interactions energy: -607.029 where: short stacking energy: -262.950 Base-Backbone interact. energy: -1.237 local terms energy: -263.034855 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -79.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -809.457521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.457521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.457521 (E_RNA) where: Base-Base interactions energy: -547.511 where: short stacking energy: -229.520 Base-Backbone interact. energy: -1.826 local terms energy: -260.120608 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -64.839 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: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -790.731679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.731679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.731679 (E_RNA) where: Base-Base interactions energy: -555.865 where: short stacking energy: -238.904 Base-Backbone interact. energy: -0.484 local terms energy: -234.382571 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -68.506 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: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -762.313451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.313451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.313451 (E_RNA) where: Base-Base interactions energy: -515.484 where: short stacking energy: -241.182 Base-Backbone interact. energy: -0.521 local terms energy: -246.308499 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -71.378 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: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -722.160259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.160259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.160259 (E_RNA) where: Base-Base interactions energy: -496.801 where: short stacking energy: -222.687 Base-Backbone interact. energy: -0.899 local terms energy: -224.459873 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -55.785 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: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -621.912694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.912694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.912694 (E_RNA) where: Base-Base interactions energy: -411.118 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.641 local terms energy: -210.153650 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -44.114 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: 123 Temperature: 1.200000 Total energy: -416.429431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.429431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.429431 (E_RNA) where: Base-Base interactions energy: -247.042 where: short stacking energy: -120.390 Base-Backbone interact. energy: 2.498 local terms energy: -171.886019 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -28.546 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: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -414.133603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.133603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.133603 (E_RNA) where: Base-Base interactions energy: -258.167 where: short stacking energy: -145.942 Base-Backbone interact. energy: -1.461 local terms energy: -154.505492 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -22.752 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: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -232.698231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.698231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.698231 (E_RNA) where: Base-Base interactions energy: -79.501 where: short stacking energy: -78.937 Base-Backbone interact. energy: 0.137 local terms energy: -153.334765 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -7.502 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: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -216.255594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.255594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.255594 (E_RNA) where: Base-Base interactions energy: -78.289 where: short stacking energy: -70.532 Base-Backbone interact. energy: 1.654 local terms energy: -139.621375 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -4.985 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: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -872.240474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.240474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.240474 (E_RNA) where: Base-Base interactions energy: -596.371 where: short stacking energy: -245.465 Base-Backbone interact. energy: -3.801 local terms energy: -272.069365 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -82.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -827.509771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.509771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.509771 (E_RNA) where: Base-Base interactions energy: -562.377 where: short stacking energy: -250.936 Base-Backbone interact. energy: -1.825 local terms energy: -263.308237 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -44.303 tors. eta vs tors. theta energy: -69.491 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: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -811.609086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.609086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.609086 (E_RNA) where: Base-Base interactions energy: -575.705 where: short stacking energy: -237.149 Base-Backbone interact. energy: -0.957 local terms energy: -234.946596 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -60.619 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: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -763.133868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.133868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.133868 (E_RNA) where: Base-Base interactions energy: -511.928 where: short stacking energy: -239.906 Base-Backbone interact. energy: -0.303 local terms energy: -250.902862 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -70.792 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: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -716.144057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.144057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.144057 (E_RNA) where: Base-Base interactions energy: -495.222 where: short stacking energy: -194.703 Base-Backbone interact. energy: -0.485 local terms energy: -220.436652 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -49.805 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: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -645.479593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.479593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.479593 (E_RNA) where: Base-Base interactions energy: -429.010 where: short stacking energy: -204.815 Base-Backbone interact. energy: -0.024 local terms energy: -216.445408 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -53.847 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: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -423.954067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.954067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.954067 (E_RNA) where: Base-Base interactions energy: -259.780 where: short stacking energy: -112.137 Base-Backbone interact. energy: -1.396 local terms energy: -162.777626 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -19.142 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: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -375.218815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.218815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.218815 (E_RNA) where: Base-Base interactions energy: -213.604 where: short stacking energy: -107.187 Base-Backbone interact. energy: -0.847 local terms energy: -160.768259 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -16.922 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: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -232.059598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.059598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.059598 (E_RNA) where: Base-Base interactions energy: -83.640 where: short stacking energy: -49.880 Base-Backbone interact. energy: 4.459 local terms energy: -152.878948 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: 6.641 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: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -221.459552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.459552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.459552 (E_RNA) where: Base-Base interactions energy: -84.017 where: short stacking energy: -71.706 Base-Backbone interact. energy: -0.877 local terms energy: -136.565754 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: 1.968 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: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -877.132208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.132208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.132208 (E_RNA) where: Base-Base interactions energy: -615.007 where: short stacking energy: -252.268 Base-Backbone interact. energy: -1.824 local terms energy: -260.301174 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -75.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -817.851478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.851478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.851478 (E_RNA) where: Base-Base interactions energy: -556.290 where: short stacking energy: -245.578 Base-Backbone interact. energy: 0.472 local terms energy: -262.033100 where: bonds (distance) C4'-P energy: -50.220 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -63.795 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: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -799.967286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.967286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.967286 (E_RNA) where: Base-Base interactions energy: -549.390 where: short stacking energy: -232.784 Base-Backbone interact. energy: -0.680 local terms energy: -249.897385 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -64.097 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -766.537293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.537293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.537293 (E_RNA) where: Base-Base interactions energy: -529.472 where: short stacking energy: -241.973 Base-Backbone interact. energy: -0.846 local terms energy: -236.218421 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -67.017 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: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -697.846236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.846236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.846236 (E_RNA) where: Base-Base interactions energy: -475.386 where: short stacking energy: -213.778 Base-Backbone interact. energy: -1.322 local terms energy: -221.138035 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -56.855 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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -631.512082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.512082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.512082 (E_RNA) where: Base-Base interactions energy: -430.148 where: short stacking energy: -193.292 Base-Backbone interact. energy: 1.726 local terms energy: -203.089437 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -48.657 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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -461.958697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.958697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.958697 (E_RNA) where: Base-Base interactions energy: -265.494 where: short stacking energy: -123.117 Base-Backbone interact. energy: -0.659 local terms energy: -195.805136 where: bonds (distance) C4'-P energy: -47.391 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -24.955 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: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -386.575705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.575705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.575705 (E_RNA) where: Base-Base interactions energy: -218.850 where: short stacking energy: -122.956 Base-Backbone interact. energy: 1.187 local terms energy: -168.912527 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -12.412 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: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -265.490291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.490291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.490291 (E_RNA) where: Base-Base interactions energy: -127.552 where: short stacking energy: -74.191 Base-Backbone interact. energy: -0.711 local terms energy: -137.227225 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -6.566 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: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -210.586064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.586064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.586064 (E_RNA) where: Base-Base interactions energy: -69.671 where: short stacking energy: -63.458 Base-Backbone interact. energy: -0.826 local terms energy: -140.089820 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: 3.347 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: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -870.344479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.344479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.344479 (E_RNA) where: Base-Base interactions energy: -608.154 where: short stacking energy: -262.264 Base-Backbone interact. energy: -1.091 local terms energy: -261.099593 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -78.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -820.980538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.980538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.980538 (E_RNA) where: Base-Base interactions energy: -564.470 where: short stacking energy: -242.413 Base-Backbone interact. energy: -0.252 local terms energy: -256.258564 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -69.193 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: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -775.757127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.757127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.757127 (E_RNA) where: Base-Base interactions energy: -528.802 where: short stacking energy: -247.855 Base-Backbone interact. energy: -0.738 local terms energy: -246.217753 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -65.680 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: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -791.087392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.087392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.087392 (E_RNA) where: Base-Base interactions energy: -534.486 where: short stacking energy: -242.707 Base-Backbone interact. energy: 0.931 local terms energy: -257.532564 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -77.396 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: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -678.792983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.792983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.792983 (E_RNA) where: Base-Base interactions energy: -454.610 where: short stacking energy: -221.321 Base-Backbone interact. energy: -0.424 local terms energy: -223.758782 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -57.304 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: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -694.314077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.314077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.314077 (E_RNA) where: Base-Base interactions energy: -479.955 where: short stacking energy: -212.873 Base-Backbone interact. energy: -0.963 local terms energy: -213.396279 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -50.811 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: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -479.518899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.518899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.518899 (E_RNA) where: Base-Base interactions energy: -287.565 where: short stacking energy: -143.163 Base-Backbone interact. energy: -1.033 local terms energy: -190.920653 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -33.101 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: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -405.224923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.224923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.224923 (E_RNA) where: Base-Base interactions energy: -231.336 where: short stacking energy: -118.888 Base-Backbone interact. energy: 0.050 local terms energy: -173.939725 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -23.672 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: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -295.356769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.356769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.356769 (E_RNA) where: Base-Base interactions energy: -159.168 where: short stacking energy: -98.339 Base-Backbone interact. energy: -2.361 local terms energy: -133.828103 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -0.349 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: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -225.548523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.548523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.548523 (E_RNA) where: Base-Base interactions energy: -69.104 where: short stacking energy: -66.966 Base-Backbone interact. energy: -1.723 local terms energy: -154.721420 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -2.278 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: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -895.974058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.974058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.974058 (E_RNA) where: Base-Base interactions energy: -636.651 where: short stacking energy: -255.384 Base-Backbone interact. energy: -2.016 local terms energy: -257.306792 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -55.983 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -70.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -810.057208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.057208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.057208 (E_RNA) where: Base-Base interactions energy: -553.049 where: short stacking energy: -242.002 Base-Backbone interact. energy: -0.127 local terms energy: -256.881145 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -66.518 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: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -791.814494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.814494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.814494 (E_RNA) where: Base-Base interactions energy: -545.459 where: short stacking energy: -236.664 Base-Backbone interact. energy: 0.237 local terms energy: -246.592805 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -69.342 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: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -732.240284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.240284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.240284 (E_RNA) where: Base-Base interactions energy: -501.966 where: short stacking energy: -220.267 Base-Backbone interact. energy: 0.701 local terms energy: -230.975607 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -63.215 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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -653.942519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.942519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.942519 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -194.151 Base-Backbone interact. energy: -0.753 local terms energy: -221.784579 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -50.394 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: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -719.414519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.414519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.414519 (E_RNA) where: Base-Base interactions energy: -496.402 where: short stacking energy: -211.239 Base-Backbone interact. energy: -1.564 local terms energy: -221.448964 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -55.517 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: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -466.303173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.303173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.303173 (E_RNA) where: Base-Base interactions energy: -282.489 where: short stacking energy: -134.160 Base-Backbone interact. energy: -1.226 local terms energy: -182.588694 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -27.905 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: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -385.023374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.023374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.023374 (E_RNA) where: Base-Base interactions energy: -211.563 where: short stacking energy: -114.449 Base-Backbone interact. energy: -0.943 local terms energy: -172.517458 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -20.677 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: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -300.157434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.157434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.157434 (E_RNA) where: Base-Base interactions energy: -162.924 where: short stacking energy: -77.274 Base-Backbone interact. energy: 3.403 local terms energy: -140.637359 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: 0.593 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: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -230.899430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.899430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.899430 (E_RNA) where: Base-Base interactions energy: -114.775 where: short stacking energy: -73.986 Base-Backbone interact. energy: 2.073 local terms energy: -118.197036 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -0.802 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: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -873.764945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.764945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.764945 (E_RNA) where: Base-Base interactions energy: -600.251 where: short stacking energy: -257.867 Base-Backbone interact. energy: -2.418 local terms energy: -271.095739 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -79.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -802.685063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.685063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.685063 (E_RNA) where: Base-Base interactions energy: -546.301 where: short stacking energy: -246.333 Base-Backbone interact. energy: -1.088 local terms energy: -255.296300 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -68.901 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: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -796.199352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.199352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.199352 (E_RNA) where: Base-Base interactions energy: -547.289 where: short stacking energy: -231.903 Base-Backbone interact. energy: -0.291 local terms energy: -248.619660 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -65.139 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: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -746.775871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.775871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.775871 (E_RNA) where: Base-Base interactions energy: -514.399 where: short stacking energy: -227.744 Base-Backbone interact. energy: -1.156 local terms energy: -231.220949 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -59.227 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: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -716.975198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.975198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.975198 (E_RNA) where: Base-Base interactions energy: -499.920 where: short stacking energy: -212.788 Base-Backbone interact. energy: 0.786 local terms energy: -217.841171 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -52.769 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: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -671.194740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.194740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.194740 (E_RNA) where: Base-Base interactions energy: -443.141 where: short stacking energy: -198.820 Base-Backbone interact. energy: -1.466 local terms energy: -226.588366 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -67.099 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: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -461.962199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.962199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.962199 (E_RNA) where: Base-Base interactions energy: -273.645 where: short stacking energy: -154.054 Base-Backbone interact. energy: 0.908 local terms energy: -189.224682 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -28.293 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: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -434.242867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.242867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.242867 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -128.356 Base-Backbone interact. energy: -1.274 local terms energy: -187.618384 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -37.080 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -302.457678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.457678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.457678 (E_RNA) where: Base-Base interactions energy: -157.356 where: short stacking energy: -93.189 Base-Backbone interact. energy: -0.922 local terms energy: -144.179658 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: 7.625 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: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -223.379025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.379025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.379025 (E_RNA) where: Base-Base interactions energy: -79.890 where: short stacking energy: -37.624 Base-Backbone interact. energy: -0.930 local terms energy: -142.558905 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: 8.408 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: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -889.348755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.348755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.348755 (E_RNA) where: Base-Base interactions energy: -618.612 where: short stacking energy: -252.073 Base-Backbone interact. energy: -3.466 local terms energy: -267.270005 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -48.245 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -42.871 tors. eta vs tors. theta energy: -74.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -807.067093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.067093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.067093 (E_RNA) where: Base-Base interactions energy: -555.670 where: short stacking energy: -244.251 Base-Backbone interact. energy: -0.184 local terms energy: -251.212917 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -61.637 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: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -770.563206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.563206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.563206 (E_RNA) where: Base-Base interactions energy: -522.887 where: short stacking energy: -228.636 Base-Backbone interact. energy: -0.797 local terms energy: -246.879104 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -67.056 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: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -765.977102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.977102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.977102 (E_RNA) where: Base-Base interactions energy: -529.363 where: short stacking energy: -247.868 Base-Backbone interact. energy: 1.862 local terms energy: -238.476081 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -74.576 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: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -721.646090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.646090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.646090 (E_RNA) where: Base-Base interactions energy: -493.922 where: short stacking energy: -217.428 Base-Backbone interact. energy: -0.849 local terms energy: -226.875291 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -41.133 tors. eta vs tors. theta energy: -57.328 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: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -645.931356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.931356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.931356 (E_RNA) where: Base-Base interactions energy: -438.275 where: short stacking energy: -188.612 Base-Backbone interact. energy: -0.925 local terms energy: -206.731315 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -55.861 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: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -453.631618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.631618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.631618 (E_RNA) where: Base-Base interactions energy: -259.910 where: short stacking energy: -136.193 Base-Backbone interact. energy: 3.589 local terms energy: -197.311458 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -36.029 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: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -385.766556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.766556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.766556 (E_RNA) where: Base-Base interactions energy: -216.654 where: short stacking energy: -104.545 Base-Backbone interact. energy: -0.357 local terms energy: -168.755818 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -7.445 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: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -296.017901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.017901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.017901 (E_RNA) where: Base-Base interactions energy: -135.617 where: short stacking energy: -80.804 Base-Backbone interact. energy: -2.438 local terms energy: -157.963109 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: 1.031 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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -226.689970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.689970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.689970 (E_RNA) where: Base-Base interactions energy: -93.928 where: short stacking energy: -62.733 Base-Backbone interact. energy: -1.169 local terms energy: -131.593329 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: 4.864 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: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -883.135824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.135824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.135824 (E_RNA) where: Base-Base interactions energy: -622.665 where: short stacking energy: -263.002 Base-Backbone interact. energy: -1.944 local terms energy: -258.527116 where: bonds (distance) C4'-P energy: -46.343 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -72.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -817.590614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.590614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.590614 (E_RNA) where: Base-Base interactions energy: -555.963 where: short stacking energy: -235.603 Base-Backbone interact. energy: -1.237 local terms energy: -260.390526 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -54.692 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -67.002 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: 130 Temperature: 1.000000 Total energy: -759.741591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.741591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.741591 (E_RNA) where: Base-Base interactions energy: -514.871 where: short stacking energy: -237.620 Base-Backbone interact. energy: -1.758 local terms energy: -243.112043 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -71.492 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -756.595782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.595782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.595782 (E_RNA) where: Base-Base interactions energy: -527.163 where: short stacking energy: -216.322 Base-Backbone interact. energy: -0.242 local terms energy: -229.190401 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -62.362 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: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -735.084867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.084867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.084867 (E_RNA) where: Base-Base interactions energy: -527.974 where: short stacking energy: -229.163 Base-Backbone interact. energy: 1.854 local terms energy: -208.964714 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -54.776 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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -634.997445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.997445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.997445 (E_RNA) where: Base-Base interactions energy: -426.646 where: short stacking energy: -196.603 Base-Backbone interact. energy: 2.714 local terms energy: -211.065596 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -51.151 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: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -451.995324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.995324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.995324 (E_RNA) where: Base-Base interactions energy: -260.793 where: short stacking energy: -147.446 Base-Backbone interact. energy: -0.321 local terms energy: -190.881133 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -39.752 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: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -408.995753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.995753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.995753 (E_RNA) where: Base-Base interactions energy: -238.569 where: short stacking energy: -127.997 Base-Backbone interact. energy: 0.016 local terms energy: -170.443027 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -25.680 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: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -345.941812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.941812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.941812 (E_RNA) where: Base-Base interactions energy: -205.557 where: short stacking energy: -114.942 Base-Backbone interact. energy: 0.762 local terms energy: -141.146504 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -18.570 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: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -219.369338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.369338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.369338 (E_RNA) where: Base-Base interactions energy: -83.659 where: short stacking energy: -61.156 Base-Backbone interact. energy: 0.354 local terms energy: -136.064638 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -1.387 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: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -885.245534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.245534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.245534 (E_RNA) where: Base-Base interactions energy: -632.569 where: short stacking energy: -262.440 Base-Backbone interact. energy: -2.099 local terms energy: -250.577464 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -72.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -772.121429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.121429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.121429 (E_RNA) where: Base-Base interactions energy: -520.410 where: short stacking energy: -244.945 Base-Backbone interact. energy: -0.269 local terms energy: -251.442425 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -75.877 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: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -800.207320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.207320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.207320 (E_RNA) where: Base-Base interactions energy: -542.926 where: short stacking energy: -235.955 Base-Backbone interact. energy: 0.308 local terms energy: -257.588750 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -69.316 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: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -740.259211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.259211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.259211 (E_RNA) where: Base-Base interactions energy: -501.776 where: short stacking energy: -211.173 Base-Backbone interact. energy: -0.795 local terms energy: -237.688067 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -53.922 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -57.863 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: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -724.894603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.894603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.894603 (E_RNA) where: Base-Base interactions energy: -492.230 where: short stacking energy: -205.830 Base-Backbone interact. energy: 2.178 local terms energy: -234.842881 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -65.367 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: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -642.654194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.654194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.654194 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -178.932 Base-Backbone interact. energy: -3.453 local terms energy: -219.118213 where: bonds (distance) C4'-P energy: -52.927 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -43.631 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: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -457.840547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.840547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.840547 (E_RNA) where: Base-Base interactions energy: -274.841 where: short stacking energy: -140.809 Base-Backbone interact. energy: -0.853 local terms energy: -182.145775 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -31.438 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: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -398.063941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.063941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.063941 (E_RNA) where: Base-Base interactions energy: -220.718 where: short stacking energy: -128.025 Base-Backbone interact. energy: 0.900 local terms energy: -178.246244 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -19.923 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: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -298.454796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.454796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.454796 (E_RNA) where: Base-Base interactions energy: -155.464 where: short stacking energy: -83.849 Base-Backbone interact. energy: -1.138 local terms energy: -141.853077 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: 3.356 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: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -235.066977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.066977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.066977 (E_RNA) where: Base-Base interactions energy: -84.125 where: short stacking energy: -64.226 Base-Backbone interact. energy: -2.432 local terms energy: -148.510550 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -5.393 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: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -901.267895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.267895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.267895 (E_RNA) where: Base-Base interactions energy: -641.004 where: short stacking energy: -257.967 Base-Backbone interact. energy: -0.947 local terms energy: -259.316332 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -57.335 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -74.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -787.678363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.678363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.678363 (E_RNA) where: Base-Base interactions energy: -538.073 where: short stacking energy: -246.141 Base-Backbone interact. energy: -0.545 local terms energy: -249.060835 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -72.577 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -802.119179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.119179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.119179 (E_RNA) where: Base-Base interactions energy: -565.569 where: short stacking energy: -245.082 Base-Backbone interact. energy: -0.223 local terms energy: -236.326337 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -68.524 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: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -756.054898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.054898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.054898 (E_RNA) where: Base-Base interactions energy: -522.083 where: short stacking energy: -227.308 Base-Backbone interact. energy: -0.185 local terms energy: -233.786664 where: bonds (distance) C4'-P energy: -57.274 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -63.211 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: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -763.589646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.589646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.589646 (E_RNA) where: Base-Base interactions energy: -533.647 where: short stacking energy: -233.662 Base-Backbone interact. energy: -0.414 local terms energy: -229.528992 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -63.985 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: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -621.994109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.994109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.994109 (E_RNA) where: Base-Base interactions energy: -421.137 where: short stacking energy: -177.130 Base-Backbone interact. energy: -1.914 local terms energy: -198.943495 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -36.778 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: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -430.498220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.498220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.498220 (E_RNA) where: Base-Base interactions energy: -258.251 where: short stacking energy: -147.099 Base-Backbone interact. energy: -1.414 local terms energy: -170.833057 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -25.576 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: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -414.296703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.296703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.296703 (E_RNA) where: Base-Base interactions energy: -229.189 where: short stacking energy: -141.051 Base-Backbone interact. energy: -0.961 local terms energy: -184.146621 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -30.963 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: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -295.611131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.611131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.611131 (E_RNA) where: Base-Base interactions energy: -140.609 where: short stacking energy: -82.853 Base-Backbone interact. energy: -0.714 local terms energy: -154.287980 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -1.554 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: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -223.006035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.006035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.006035 (E_RNA) where: Base-Base interactions energy: -86.889 where: short stacking energy: -78.373 Base-Backbone interact. energy: -0.614 local terms energy: -135.502964 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -3.881 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: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -886.018859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.018859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.018859 (E_RNA) where: Base-Base interactions energy: -631.014 where: short stacking energy: -252.229 Base-Backbone interact. energy: -1.160 local terms energy: -253.844356 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -76.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -787.905894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.905894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.905894 (E_RNA) where: Base-Base interactions energy: -527.060 where: short stacking energy: -237.364 Base-Backbone interact. energy: -0.066 local terms energy: -260.780116 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -68.933 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: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -803.440150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.440150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.440150 (E_RNA) where: Base-Base interactions energy: -540.276 where: short stacking energy: -242.898 Base-Backbone interact. energy: -0.124 local terms energy: -263.040163 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -68.494 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: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -755.709153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.709153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.709153 (E_RNA) where: Base-Base interactions energy: -522.953 where: short stacking energy: -218.717 Base-Backbone interact. energy: -1.593 local terms energy: -231.163367 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -65.816 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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -706.107998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.107998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.107998 (E_RNA) where: Base-Base interactions energy: -479.181 where: short stacking energy: -193.739 Base-Backbone interact. energy: -1.236 local terms energy: -225.691213 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -56.287 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: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -616.081263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.081263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.081263 (E_RNA) where: Base-Base interactions energy: -398.612 where: short stacking energy: -173.035 Base-Backbone interact. energy: -0.295 local terms energy: -217.173314 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -44.541 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: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -411.357854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.357854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.357854 (E_RNA) where: Base-Base interactions energy: -230.422 where: short stacking energy: -122.044 Base-Backbone interact. energy: -0.382 local terms energy: -180.553468 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -30.482 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: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -412.154921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.154921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.154921 (E_RNA) where: Base-Base interactions energy: -228.836 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.386 local terms energy: -182.932931 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -28.234 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: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -300.128574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.128574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.128574 (E_RNA) where: Base-Base interactions energy: -155.474 where: short stacking energy: -83.313 Base-Backbone interact. energy: 0.624 local terms energy: -145.279140 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -0.326 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: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -248.722674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.722674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.722674 (E_RNA) where: Base-Base interactions energy: -103.108 where: short stacking energy: -81.769 Base-Backbone interact. energy: 1.413 local terms energy: -147.028063 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -4.487 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: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -883.548163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.548163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.548163 (E_RNA) where: Base-Base interactions energy: -636.052 where: short stacking energy: -254.160 Base-Backbone interact. energy: 2.329 local terms energy: -249.824970 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -795.072217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.072217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.072217 (E_RNA) where: Base-Base interactions energy: -525.918 where: short stacking energy: -242.674 Base-Backbone interact. energy: 0.146 local terms energy: -269.299695 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -74.611 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: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -786.565676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.565676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.565676 (E_RNA) where: Base-Base interactions energy: -527.933 where: short stacking energy: -241.913 Base-Backbone interact. energy: -0.790 local terms energy: -257.843549 where: bonds (distance) C4'-P energy: -50.669 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -74.912 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: 134 Temperature: 1.050000 Total energy: -767.939637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.939637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.939637 (E_RNA) where: Base-Base interactions energy: -540.441 where: short stacking energy: -238.046 Base-Backbone interact. energy: -0.328 local terms energy: -227.170394 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -65.007 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: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -689.423884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.423884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.423884 (E_RNA) where: Base-Base interactions energy: -486.572 where: short stacking energy: -204.161 Base-Backbone interact. energy: -0.019 local terms energy: -202.833734 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -49.207 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: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -590.946804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.946804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.946804 (E_RNA) where: Base-Base interactions energy: -391.849 where: short stacking energy: -179.316 Base-Backbone interact. energy: -0.697 local terms energy: -198.401141 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -40.804 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: 134 Temperature: 1.200000 Total energy: -438.218222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.218222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.218222 (E_RNA) where: Base-Base interactions energy: -259.390 where: short stacking energy: -139.128 Base-Backbone interact. energy: 0.852 local terms energy: -179.680785 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -31.694 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: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -399.807672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.807672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.807672 (E_RNA) where: Base-Base interactions energy: -224.992 where: short stacking energy: -118.032 Base-Backbone interact. energy: -0.862 local terms energy: -173.953303 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -20.006 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: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -225.712543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.712543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.712543 (E_RNA) where: Base-Base interactions energy: -79.926 where: short stacking energy: -71.160 Base-Backbone interact. energy: 0.259 local terms energy: -146.045551 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -1.214 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: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -254.526110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.526110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.526110 (E_RNA) where: Base-Base interactions energy: -115.063 where: short stacking energy: -81.363 Base-Backbone interact. energy: 0.371 local terms energy: -139.834684 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: 1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -876.005601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.005601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.005601 (E_RNA) where: Base-Base interactions energy: -617.405 where: short stacking energy: -239.079 Base-Backbone interact. energy: -1.800 local terms energy: -256.800400 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -72.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -792.719350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.719350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.719350 (E_RNA) where: Base-Base interactions energy: -534.241 where: short stacking energy: -256.993 Base-Backbone interact. energy: -0.374 local terms energy: -258.103933 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -72.693 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: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -786.967553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.967553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.967553 (E_RNA) where: Base-Base interactions energy: -533.920 where: short stacking energy: -220.756 Base-Backbone interact. energy: -0.619 local terms energy: -252.428825 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -70.168 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: 135 Temperature: 1.050000 Total energy: -777.708092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.708092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.708092 (E_RNA) where: Base-Base interactions energy: -535.049 where: short stacking energy: -228.193 Base-Backbone interact. energy: -0.942 local terms energy: -241.717335 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -64.239 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: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -683.753913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.753913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.753913 (E_RNA) where: Base-Base interactions energy: -472.200 where: short stacking energy: -195.972 Base-Backbone interact. energy: -0.343 local terms energy: -211.210470 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -48.048 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: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -588.515350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.515350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.515350 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.337 local terms energy: -189.136891 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -39.824 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: 135 Temperature: 1.200000 Total energy: -423.439298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.439298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.439298 (E_RNA) where: Base-Base interactions energy: -241.312 where: short stacking energy: -134.597 Base-Backbone interact. energy: -0.609 local terms energy: -181.517983 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -32.305 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: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -454.073691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.073691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.073691 (E_RNA) where: Base-Base interactions energy: -275.956 where: short stacking energy: -139.832 Base-Backbone interact. energy: -0.393 local terms energy: -177.724466 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -34.997 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: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -268.144244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.144244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.144244 (E_RNA) where: Base-Base interactions energy: -126.354 where: short stacking energy: -70.071 Base-Backbone interact. energy: -0.794 local terms energy: -140.997006 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -6.513 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: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -299.687273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.687273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.687273 (E_RNA) where: Base-Base interactions energy: -166.886 where: short stacking energy: -93.417 Base-Backbone interact. energy: -2.147 local terms energy: -130.653889 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -8.197 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: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -871.385811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.385811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.385811 (E_RNA) where: Base-Base interactions energy: -628.551 where: short stacking energy: -247.769 Base-Backbone interact. energy: -1.206 local terms energy: -241.629589 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -73.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -798.202846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.202846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.202846 (E_RNA) where: Base-Base interactions energy: -548.503 where: short stacking energy: -251.470 Base-Backbone interact. energy: -1.819 local terms energy: -247.881541 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -73.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -789.023593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.023593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.023593 (E_RNA) where: Base-Base interactions energy: -553.847 where: short stacking energy: -242.010 Base-Backbone interact. energy: -0.876 local terms energy: -234.301467 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -67.373 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: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -773.292769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.292769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.292769 (E_RNA) where: Base-Base interactions energy: -540.167 where: short stacking energy: -245.632 Base-Backbone interact. energy: -0.247 local terms energy: -232.878836 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -70.494 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: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -686.415238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.415238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.415238 (E_RNA) where: Base-Base interactions energy: -484.887 where: short stacking energy: -197.883 Base-Backbone interact. energy: -0.936 local terms energy: -200.592351 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -46.605 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -594.557009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.557009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.557009 (E_RNA) where: Base-Base interactions energy: -399.003 where: short stacking energy: -188.611 Base-Backbone interact. energy: -1.047 local terms energy: -194.506285 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -48.350 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: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -504.831659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.831659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.831659 (E_RNA) where: Base-Base interactions energy: -320.795 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.507 local terms energy: -183.530015 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -30.356 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: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -411.815185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.815185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.815185 (E_RNA) where: Base-Base interactions energy: -245.770 where: short stacking energy: -132.938 Base-Backbone interact. energy: -0.584 local terms energy: -165.461739 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -23.405 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: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -343.850113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.850113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.850113 (E_RNA) where: Base-Base interactions energy: -187.453 where: short stacking energy: -120.339 Base-Backbone interact. energy: -1.555 local terms energy: -154.842070 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -17.912 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: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -281.215647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.215647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.215647 (E_RNA) where: Base-Base interactions energy: -143.135 where: short stacking energy: -91.286 Base-Backbone interact. energy: -0.754 local terms energy: -137.326114 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -1.887 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: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -900.143273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.143273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.143273 (E_RNA) where: Base-Base interactions energy: -631.219 where: short stacking energy: -262.135 Base-Backbone interact. energy: 1.322 local terms energy: -270.247076 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -76.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -801.786428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.786428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.786428 (E_RNA) where: Base-Base interactions energy: -560.429 where: short stacking energy: -238.203 Base-Backbone interact. energy: -1.242 local terms energy: -240.114983 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -67.171 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: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -787.607133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.607133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.607133 (E_RNA) where: Base-Base interactions energy: -540.795 where: short stacking energy: -236.175 Base-Backbone interact. energy: -1.802 local terms energy: -245.010100 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -65.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -771.728296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.728296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.728296 (E_RNA) where: Base-Base interactions energy: -527.272 where: short stacking energy: -224.450 Base-Backbone interact. energy: -1.082 local terms energy: -243.373334 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -65.693 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: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -704.298525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.298525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.298525 (E_RNA) where: Base-Base interactions energy: -477.192 where: short stacking energy: -209.988 Base-Backbone interact. energy: -0.570 local terms energy: -226.537072 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -55.410 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: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -646.124817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.124817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.124817 (E_RNA) where: Base-Base interactions energy: -421.200 where: short stacking energy: -192.925 Base-Backbone interact. energy: -0.033 local terms energy: -224.891990 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -52.399 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: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -529.434313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.434313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.434313 (E_RNA) where: Base-Base interactions energy: -334.372 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.671 local terms energy: -194.391438 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -31.045 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: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -401.699358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.699358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.699358 (E_RNA) where: Base-Base interactions energy: -236.611 where: short stacking energy: -127.801 Base-Backbone interact. energy: -0.428 local terms energy: -164.659890 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -19.251 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: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -341.747854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.747854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.747854 (E_RNA) where: Base-Base interactions energy: -161.359 where: short stacking energy: -90.631 Base-Backbone interact. energy: -0.615 local terms energy: -179.773922 where: bonds (distance) C4'-P energy: -52.740 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -12.738 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: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -323.737105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.737105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.737105 (E_RNA) where: Base-Base interactions energy: -166.266 where: short stacking energy: -108.834 Base-Backbone interact. energy: 0.402 local terms energy: -157.873764 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -28.697 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: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -879.174738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.174738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.174738 (E_RNA) where: Base-Base interactions energy: -622.576 where: short stacking energy: -256.379 Base-Backbone interact. energy: -1.563 local terms energy: -255.035375 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -76.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -800.761929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.761929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.761929 (E_RNA) where: Base-Base interactions energy: -546.657 where: short stacking energy: -251.848 Base-Backbone interact. energy: 0.291 local terms energy: -254.396909 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -72.389 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: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -782.787409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.787409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.787409 (E_RNA) where: Base-Base interactions energy: -549.949 where: short stacking energy: -222.850 Base-Backbone interact. energy: -0.583 local terms energy: -232.255646 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -68.499 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: 138 Temperature: 1.050000 Total energy: -777.034607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.034607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.034607 (E_RNA) where: Base-Base interactions energy: -525.019 where: short stacking energy: -228.271 Base-Backbone interact. energy: -0.811 local terms energy: -251.204447 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -67.828 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: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -720.832989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.832989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.832989 (E_RNA) where: Base-Base interactions energy: -489.619 where: short stacking energy: -212.473 Base-Backbone interact. energy: -1.574 local terms energy: -229.640473 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -59.959 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: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -648.802662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.802662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.802662 (E_RNA) where: Base-Base interactions energy: -431.073 where: short stacking energy: -201.449 Base-Backbone interact. energy: 0.833 local terms energy: -218.562500 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -50.184 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: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -538.410617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.410617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.410617 (E_RNA) where: Base-Base interactions energy: -338.287 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.047 local terms energy: -200.076504 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -34.319 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: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -401.874679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.874679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.874679 (E_RNA) where: Base-Base interactions energy: -226.250 where: short stacking energy: -139.673 Base-Backbone interact. energy: -0.756 local terms energy: -174.867952 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -28.102 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: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -335.251281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.251281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.251281 (E_RNA) where: Base-Base interactions energy: -186.136 where: short stacking energy: -119.231 Base-Backbone interact. energy: 0.338 local terms energy: -149.453011 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -18.544 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: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -296.965547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.965547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.965547 (E_RNA) where: Base-Base interactions energy: -164.809 where: short stacking energy: -92.187 Base-Backbone interact. energy: -1.416 local terms energy: -130.739985 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -6.425 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: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -897.471644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.471644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.471644 (E_RNA) where: Base-Base interactions energy: -633.195 where: short stacking energy: -255.878 Base-Backbone interact. energy: -1.498 local terms energy: -262.778722 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -80.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -798.594882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.594882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.594882 (E_RNA) where: Base-Base interactions energy: -550.064 where: short stacking energy: -234.263 Base-Backbone interact. energy: 0.090 local terms energy: -248.620626 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -67.930 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: 139 Temperature: 1.000000 Total energy: -796.627791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.627791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.627791 (E_RNA) where: Base-Base interactions energy: -541.014 where: short stacking energy: -240.681 Base-Backbone interact. energy: -0.703 local terms energy: -254.910254 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -69.373 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: 139 Temperature: 1.050000 Total energy: -778.815145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.815145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.815145 (E_RNA) where: Base-Base interactions energy: -526.453 where: short stacking energy: -229.238 Base-Backbone interact. energy: -0.134 local terms energy: -252.228276 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -67.380 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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -745.677941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.677941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.677941 (E_RNA) where: Base-Base interactions energy: -518.134 where: short stacking energy: -212.844 Base-Backbone interact. energy: -0.260 local terms energy: -227.284054 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -58.897 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: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -670.833362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.833362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.833362 (E_RNA) where: Base-Base interactions energy: -456.717 where: short stacking energy: -222.362 Base-Backbone interact. energy: 3.546 local terms energy: -217.663077 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -66.892 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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -508.107252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.107252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.107252 (E_RNA) where: Base-Base interactions energy: -335.935 where: short stacking energy: -146.457 Base-Backbone interact. energy: 2.342 local terms energy: -174.514846 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -21.689 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: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -321.800752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.800752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.800752 (E_RNA) where: Base-Base interactions energy: -157.135 where: short stacking energy: -99.078 Base-Backbone interact. energy: 4.973 local terms energy: -169.638417 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -14.747 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: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -377.706178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.706178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.706178 (E_RNA) where: Base-Base interactions energy: -206.435 where: short stacking energy: -110.748 Base-Backbone interact. energy: -0.752 local terms energy: -170.518729 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -16.651 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: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -294.764890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.764890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.764890 (E_RNA) where: Base-Base interactions energy: -164.856 where: short stacking energy: -91.311 Base-Backbone interact. energy: 0.222 local terms energy: -130.130129 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: 2.656 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: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -887.071028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.071028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.071028 (E_RNA) where: Base-Base interactions energy: -640.204 where: short stacking energy: -252.668 Base-Backbone interact. energy: -0.025 local terms energy: -246.841740 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -74.140 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: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -769.903057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.903057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.903057 (E_RNA) where: Base-Base interactions energy: -520.727 where: short stacking energy: -238.718 Base-Backbone interact. energy: -1.037 local terms energy: -248.138950 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -58.395 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: 140 Temperature: 1.000000 Total energy: -798.592091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.592091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.592091 (E_RNA) where: Base-Base interactions energy: -536.900 where: short stacking energy: -251.781 Base-Backbone interact. energy: -0.588 local terms energy: -261.104972 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -42.189 tors. eta vs tors. theta energy: -74.050 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: 140 Temperature: 1.050000 Total energy: -782.806884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.806884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.806884 (E_RNA) where: Base-Base interactions energy: -540.511 where: short stacking energy: -227.638 Base-Backbone interact. energy: -2.329 local terms energy: -239.966381 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -60.900 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: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -698.926073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.926073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.926073 (E_RNA) where: Base-Base interactions energy: -495.134 where: short stacking energy: -211.573 Base-Backbone interact. energy: -0.867 local terms energy: -202.925993 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -57.981 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: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -687.010184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.010184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.010184 (E_RNA) where: Base-Base interactions energy: -474.800 where: short stacking energy: -217.832 Base-Backbone interact. energy: -2.300 local terms energy: -209.910391 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -56.119 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: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -513.356830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.356830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.356830 (E_RNA) where: Base-Base interactions energy: -324.348 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.282 local terms energy: -188.726987 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -33.082 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: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -308.567001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.567001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.567001 (E_RNA) where: Base-Base interactions energy: -154.099 where: short stacking energy: -99.397 Base-Backbone interact. energy: -0.431 local terms energy: -154.036444 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -8.223 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: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -368.375969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.375969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.375969 (E_RNA) where: Base-Base interactions energy: -217.393 where: short stacking energy: -127.098 Base-Backbone interact. energy: 0.195 local terms energy: -151.177468 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -15.609 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: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -255.350168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.350168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.350168 (E_RNA) where: Base-Base interactions energy: -123.915 where: short stacking energy: -70.055 Base-Backbone interact. energy: 3.092 local terms energy: -134.526739 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: 0.086 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: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -884.650605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.650605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.650605 (E_RNA) where: Base-Base interactions energy: -617.869 where: short stacking energy: -237.816 Base-Backbone interact. energy: -3.110 local terms energy: -263.671762 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -54.249 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -74.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -821.384977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.384977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.384977 (E_RNA) where: Base-Base interactions energy: -565.675 where: short stacking energy: -259.175 Base-Backbone interact. energy: -0.237 local terms energy: -255.473605 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -77.770 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: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -762.740538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.740538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.740538 (E_RNA) where: Base-Base interactions energy: -528.357 where: short stacking energy: -223.998 Base-Backbone interact. energy: -0.938 local terms energy: -233.445321 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -58.221 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: 141 Temperature: 1.050000 Total energy: -757.305193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.305193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.305193 (E_RNA) where: Base-Base interactions energy: -527.826 where: short stacking energy: -229.728 Base-Backbone interact. energy: -0.220 local terms energy: -229.258869 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -59.839 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: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -731.002429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.002429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.002429 (E_RNA) where: Base-Base interactions energy: -506.399 where: short stacking energy: -209.460 Base-Backbone interact. energy: -0.501 local terms energy: -224.101866 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -57.317 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: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -665.770900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.770900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.770900 (E_RNA) where: Base-Base interactions energy: -448.920 where: short stacking energy: -192.831 Base-Backbone interact. energy: -0.599 local terms energy: -216.251774 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -51.958 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -500.044595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.044595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.044595 (E_RNA) where: Base-Base interactions energy: -317.194 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.504 local terms energy: -182.346599 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -33.728 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: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -375.255352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.255352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.255352 (E_RNA) where: Base-Base interactions energy: -215.241 where: short stacking energy: -127.391 Base-Backbone interact. energy: 2.558 local terms energy: -162.573020 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -0.604 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: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -314.204333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.204333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.204333 (E_RNA) where: Base-Base interactions energy: -164.507 where: short stacking energy: -107.041 Base-Backbone interact. energy: -0.008 local terms energy: -149.689590 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -8.035 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: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -246.739968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.739968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.739968 (E_RNA) where: Base-Base interactions energy: -116.754 where: short stacking energy: -71.467 Base-Backbone interact. energy: -0.671 local terms energy: -129.315417 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: 5.943 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: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -901.492526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.492526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.492526 (E_RNA) where: Base-Base interactions energy: -632.921 where: short stacking energy: -261.229 Base-Backbone interact. energy: -1.372 local terms energy: -267.199177 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -73.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -806.757926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.757926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.757926 (E_RNA) where: Base-Base interactions energy: -541.912 where: short stacking energy: -254.487 Base-Backbone interact. energy: -0.300 local terms energy: -264.545441 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -78.609 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: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -742.572806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.572806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.572806 (E_RNA) where: Base-Base interactions energy: -509.897 where: short stacking energy: -206.540 Base-Backbone interact. energy: -0.662 local terms energy: -232.013770 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -60.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -764.109555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.109555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.109555 (E_RNA) where: Base-Base interactions energy: -512.046 where: short stacking energy: -219.154 Base-Backbone interact. energy: -0.235 local terms energy: -251.829157 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -56.463 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -61.766 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: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -723.811661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.811661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.811661 (E_RNA) where: Base-Base interactions energy: -494.989 where: short stacking energy: -211.460 Base-Backbone interact. energy: -1.040 local terms energy: -227.781749 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -58.960 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: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -666.535087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.535087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.535087 (E_RNA) where: Base-Base interactions energy: -451.638 where: short stacking energy: -194.848 Base-Backbone interact. energy: -1.292 local terms energy: -213.605226 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -50.423 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: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -504.532509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.532509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.532509 (E_RNA) where: Base-Base interactions energy: -319.976 where: short stacking energy: -158.088 Base-Backbone interact. energy: -1.054 local terms energy: -183.502765 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -25.428 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: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -403.171409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.171409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.171409 (E_RNA) where: Base-Base interactions energy: -225.812 where: short stacking energy: -121.724 Base-Backbone interact. energy: -0.725 local terms energy: -176.633775 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -18.871 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: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -329.524710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.524710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.524710 (E_RNA) where: Base-Base interactions energy: -170.835 where: short stacking energy: -99.561 Base-Backbone interact. energy: -0.555 local terms energy: -158.135103 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -11.013 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: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -304.510147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.510147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.510147 (E_RNA) where: Base-Base interactions energy: -145.663 where: short stacking energy: -85.775 Base-Backbone interact. energy: -0.274 local terms energy: -158.573398 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -8.585 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: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -896.204826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.204826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.204826 (E_RNA) where: Base-Base interactions energy: -627.830 where: short stacking energy: -258.742 Base-Backbone interact. energy: -0.829 local terms energy: -267.546473 where: bonds (distance) C4'-P energy: -58.362 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -73.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -808.731412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.731412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.731412 (E_RNA) where: Base-Base interactions energy: -547.916 where: short stacking energy: -240.307 Base-Backbone interact. energy: -0.471 local terms energy: -260.345011 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -75.424 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: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -765.751661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.751661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.751661 (E_RNA) where: Base-Base interactions energy: -533.330 where: short stacking energy: -226.859 Base-Backbone interact. energy: 0.690 local terms energy: -233.111258 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -62.386 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: 143 Temperature: 1.050000 Total energy: -753.664998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.664998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.664998 (E_RNA) where: Base-Base interactions energy: -524.195 where: short stacking energy: -236.708 Base-Backbone interact. energy: -0.089 local terms energy: -229.380718 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -66.304 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: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -716.264873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.264873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.264873 (E_RNA) where: Base-Base interactions energy: -487.722 where: short stacking energy: -202.539 Base-Backbone interact. energy: 1.091 local terms energy: -229.633874 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -55.807 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -54.214 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: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -637.249449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.249449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.249449 (E_RNA) where: Base-Base interactions energy: -425.487 where: short stacking energy: -193.436 Base-Backbone interact. energy: 0.449 local terms energy: -212.211707 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -48.471 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: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -521.009124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.009124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.009124 (E_RNA) where: Base-Base interactions energy: -328.165 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.528 local terms energy: -192.316001 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -46.308 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -362.924242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.924242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.924242 (E_RNA) where: Base-Base interactions energy: -197.115 where: short stacking energy: -101.076 Base-Backbone interact. energy: -2.512 local terms energy: -163.296908 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -17.755 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: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -403.812331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.812331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.812331 (E_RNA) where: Base-Base interactions energy: -228.496 where: short stacking energy: -125.635 Base-Backbone interact. energy: -0.688 local terms energy: -174.628122 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -19.251 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: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -308.920745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.920745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.920745 (E_RNA) where: Base-Base interactions energy: -160.137 where: short stacking energy: -91.419 Base-Backbone interact. energy: -0.381 local terms energy: -148.403134 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -16.374 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: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -886.376595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.376595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.376595 (E_RNA) where: Base-Base interactions energy: -648.821 where: short stacking energy: -259.468 Base-Backbone interact. energy: 2.679 local terms energy: -240.234437 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -66.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -813.020644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.020644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.020644 (E_RNA) where: Base-Base interactions energy: -546.760 where: short stacking energy: -248.806 Base-Backbone interact. energy: -0.070 local terms energy: -266.190574 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -80.115 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -805.361191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.361191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.361191 (E_RNA) where: Base-Base interactions energy: -561.670 where: short stacking energy: -252.787 Base-Backbone interact. energy: 0.186 local terms energy: -243.876800 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -68.047 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: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -752.937502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.937502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.937502 (E_RNA) where: Base-Base interactions energy: -514.019 where: short stacking energy: -222.359 Base-Backbone interact. energy: -1.175 local terms energy: -237.743481 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -37.497 tors. eta vs tors. theta energy: -63.518 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: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -673.870245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.870245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.870245 (E_RNA) where: Base-Base interactions energy: -443.548 where: short stacking energy: -179.730 Base-Backbone interact. energy: 1.515 local terms energy: -231.837073 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -44.454 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: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -694.827744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.827744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.827744 (E_RNA) where: Base-Base interactions energy: -478.217 where: short stacking energy: -197.116 Base-Backbone interact. energy: -0.922 local terms energy: -215.688877 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -53.596 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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -538.747642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.747642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.747642 (E_RNA) where: Base-Base interactions energy: -331.544 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.306 local terms energy: -206.897039 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -52.689 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -41.527 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: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -419.259756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.259756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.259756 (E_RNA) where: Base-Base interactions energy: -242.967 where: short stacking energy: -132.269 Base-Backbone interact. energy: 1.608 local terms energy: -177.901222 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -24.646 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: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -379.220284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.220284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.220284 (E_RNA) where: Base-Base interactions energy: -211.716 where: short stacking energy: -112.661 Base-Backbone interact. energy: 0.534 local terms energy: -168.037651 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -8.939 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: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -326.563949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.563949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.563949 (E_RNA) where: Base-Base interactions energy: -182.741 where: short stacking energy: -91.357 Base-Backbone interact. energy: 3.153 local terms energy: -146.976014 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -1.167 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: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -889.432085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.432085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.432085 (E_RNA) where: Base-Base interactions energy: -618.023 where: short stacking energy: -253.712 Base-Backbone interact. energy: 0.620 local terms energy: -272.029559 where: bonds (distance) C4'-P energy: -52.803 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -72.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -791.407354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.407354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.407354 (E_RNA) where: Base-Base interactions energy: -540.813 where: short stacking energy: -229.801 Base-Backbone interact. energy: -1.393 local terms energy: -249.200713 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -66.898 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: 145 Temperature: 1.000000 Total energy: -792.195976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.195976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.195976 (E_RNA) where: Base-Base interactions energy: -531.430 where: short stacking energy: -237.917 Base-Backbone interact. energy: -0.354 local terms energy: -260.412654 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -76.345 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -761.091399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.091399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.091399 (E_RNA) where: Base-Base interactions energy: -515.460 where: short stacking energy: -225.246 Base-Backbone interact. energy: -0.894 local terms energy: -244.737623 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -65.729 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -681.198639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.198639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.198639 (E_RNA) where: Base-Base interactions energy: -462.474 where: short stacking energy: -201.637 Base-Backbone interact. energy: -1.618 local terms energy: -217.106398 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -53.944 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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -696.726281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.726281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.726281 (E_RNA) where: Base-Base interactions energy: -489.106 where: short stacking energy: -204.751 Base-Backbone interact. energy: 0.553 local terms energy: -208.173209 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -47.510 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -53.751 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -517.578855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.578855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.578855 (E_RNA) where: Base-Base interactions energy: -323.020 where: short stacking energy: -163.062 Base-Backbone interact. energy: 1.792 local terms energy: -196.350872 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -30.497 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: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -418.553691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.553691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.553691 (E_RNA) where: Base-Base interactions energy: -230.494 where: short stacking energy: -123.584 Base-Backbone interact. energy: -0.719 local terms energy: -187.340662 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -27.586 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: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -356.019140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.019140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.019140 (E_RNA) where: Base-Base interactions energy: -212.019 where: short stacking energy: -100.606 Base-Backbone interact. energy: -0.183 local terms energy: -143.816440 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -14.371 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: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -327.916767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.916767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.916767 (E_RNA) where: Base-Base interactions energy: -171.812 where: short stacking energy: -105.868 Base-Backbone interact. energy: -1.264 local terms energy: -154.840251 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -9.972 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: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -870.628971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.628971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.628971 (E_RNA) where: Base-Base interactions energy: -611.041 where: short stacking energy: -262.280 Base-Backbone interact. energy: 2.380 local terms energy: -261.967796 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -36.528 tors. eta vs tors. theta energy: -73.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -814.007684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.007684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.007684 (E_RNA) where: Base-Base interactions energy: -568.682 where: short stacking energy: -248.044 Base-Backbone interact. energy: 1.035 local terms energy: -246.361010 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -66.673 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: 146 Temperature: 1.000000 Total energy: -775.628587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.628587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.628587 (E_RNA) where: Base-Base interactions energy: -524.353 where: short stacking energy: -233.836 Base-Backbone interact. energy: -1.470 local terms energy: -249.805438 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -68.914 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: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -753.447538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.447538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.447538 (E_RNA) where: Base-Base interactions energy: -501.531 where: short stacking energy: -212.338 Base-Backbone interact. energy: -0.586 local terms energy: -251.330566 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -65.128 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: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -724.115890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.115890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.115890 (E_RNA) where: Base-Base interactions energy: -499.104 where: short stacking energy: -219.256 Base-Backbone interact. energy: -0.511 local terms energy: -224.500586 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -59.817 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: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -659.911613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.911613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.911613 (E_RNA) where: Base-Base interactions energy: -447.995 where: short stacking energy: -183.414 Base-Backbone interact. energy: -0.767 local terms energy: -211.149572 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -50.488 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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -516.349331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.349331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.349331 (E_RNA) where: Base-Base interactions energy: -319.918 where: short stacking energy: -143.538 Base-Backbone interact. energy: -0.812 local terms energy: -195.619467 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -25.822 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: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -405.077252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.077252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.077252 (E_RNA) where: Base-Base interactions energy: -228.969 where: short stacking energy: -132.200 Base-Backbone interact. energy: -0.615 local terms energy: -175.493548 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -29.481 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: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -377.108193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.108193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.108193 (E_RNA) where: Base-Base interactions energy: -213.249 where: short stacking energy: -119.877 Base-Backbone interact. energy: -1.354 local terms energy: -162.505774 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -16.214 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: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -295.302256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.302256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.302256 (E_RNA) where: Base-Base interactions energy: -157.212 where: short stacking energy: -90.552 Base-Backbone interact. energy: -0.798 local terms energy: -137.292478 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -5.488 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: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -893.631174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.631174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.631174 (E_RNA) where: Base-Base interactions energy: -630.836 where: short stacking energy: -255.211 Base-Backbone interact. energy: 0.707 local terms energy: -263.502154 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -77.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -799.585445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.585445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.585445 (E_RNA) where: Base-Base interactions energy: -552.322 where: short stacking energy: -238.825 Base-Backbone interact. energy: -0.700 local terms energy: -246.563814 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -65.613 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: 147 Temperature: 1.000000 Total energy: -761.097360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.097360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.097360 (E_RNA) where: Base-Base interactions energy: -515.658 where: short stacking energy: -234.091 Base-Backbone interact. energy: -0.843 local terms energy: -244.596865 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -69.130 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: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -757.314823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.314823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.314823 (E_RNA) where: Base-Base interactions energy: -523.268 where: short stacking energy: -214.596 Base-Backbone interact. energy: -1.174 local terms energy: -232.872748 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -57.295 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: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -740.601424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.601424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.601424 (E_RNA) where: Base-Base interactions energy: -491.556 where: short stacking energy: -221.574 Base-Backbone interact. energy: -0.227 local terms energy: -248.818240 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -66.786 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: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -685.776335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.776335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.776335 (E_RNA) where: Base-Base interactions energy: -451.638 where: short stacking energy: -217.527 Base-Backbone interact. energy: -2.041 local terms energy: -232.097418 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -65.568 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -524.368947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.368947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.368947 (E_RNA) where: Base-Base interactions energy: -338.181 where: short stacking energy: -149.311 Base-Backbone interact. energy: -0.806 local terms energy: -185.382486 where: bonds (distance) C4'-P energy: -33.792 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -30.084 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -432.902896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.902896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.902896 (E_RNA) where: Base-Base interactions energy: -272.227 where: short stacking energy: -109.628 Base-Backbone interact. energy: -1.216 local terms energy: -159.459883 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -19.378 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: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -407.681962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.681962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.681962 (E_RNA) where: Base-Base interactions energy: -243.632 where: short stacking energy: -133.238 Base-Backbone interact. energy: -0.470 local terms energy: -163.580301 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -27.502 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: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -266.234551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.234551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.234551 (E_RNA) where: Base-Base interactions energy: -131.238 where: short stacking energy: -79.311 Base-Backbone interact. energy: -0.746 local terms energy: -134.251453 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: 5.113 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -884.107059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.107059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.107059 (E_RNA) where: Base-Base interactions energy: -607.642 where: short stacking energy: -257.704 Base-Backbone interact. energy: -2.450 local terms energy: -274.014680 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -73.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -799.866381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.866381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.866381 (E_RNA) where: Base-Base interactions energy: -534.849 where: short stacking energy: -241.548 Base-Backbone interact. energy: -0.910 local terms energy: -264.106761 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -53.046 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -73.950 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: 148 Temperature: 1.000000 Total energy: -787.691443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.691443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.691443 (E_RNA) where: Base-Base interactions energy: -537.888 where: short stacking energy: -225.304 Base-Backbone interact. energy: -1.262 local terms energy: -248.541452 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -66.714 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: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -753.633840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.633840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.633840 (E_RNA) where: Base-Base interactions energy: -499.723 where: short stacking energy: -230.374 Base-Backbone interact. energy: -0.050 local terms energy: -253.861440 where: bonds (distance) C4'-P energy: -51.898 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -64.907 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: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -747.161462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.161462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.161462 (E_RNA) where: Base-Base interactions energy: -519.522 where: short stacking energy: -214.870 Base-Backbone interact. energy: 0.566 local terms energy: -228.205420 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -68.730 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: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -664.886259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.886259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.886259 (E_RNA) where: Base-Base interactions energy: -438.307 where: short stacking energy: -208.658 Base-Backbone interact. energy: -0.951 local terms energy: -225.628511 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -52.133 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: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -530.140448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.140448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.140448 (E_RNA) where: Base-Base interactions energy: -342.232 where: short stacking energy: -160.880 Base-Backbone interact. energy: 0.030 local terms energy: -187.938038 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -36.242 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: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -513.534170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.534170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.534170 (E_RNA) where: Base-Base interactions energy: -333.920 where: short stacking energy: -134.605 Base-Backbone interact. energy: 0.487 local terms energy: -180.100526 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -38.022 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: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -395.082422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.082422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.082422 (E_RNA) where: Base-Base interactions energy: -230.349 where: short stacking energy: -125.111 Base-Backbone interact. energy: 4.362 local terms energy: -169.095497 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -24.198 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: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -309.762383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.762383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.762383 (E_RNA) where: Base-Base interactions energy: -163.694 where: short stacking energy: -92.201 Base-Backbone interact. energy: 1.098 local terms energy: -147.167126 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -11.491 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: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -882.408526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.408526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.408526 (E_RNA) where: Base-Base interactions energy: -634.621 where: short stacking energy: -260.065 Base-Backbone interact. energy: 1.882 local terms energy: -249.669916 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -78.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -813.561762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.561762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.561762 (E_RNA) where: Base-Base interactions energy: -554.181 where: short stacking energy: -252.600 Base-Backbone interact. energy: -1.207 local terms energy: -258.174140 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -67.555 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: 149 Temperature: 1.000000 Total energy: -786.550111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.550111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.550111 (E_RNA) where: Base-Base interactions energy: -555.132 where: short stacking energy: -238.481 Base-Backbone interact. energy: 1.217 local terms energy: -232.634487 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -61.013 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -759.579860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.579860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.579860 (E_RNA) where: Base-Base interactions energy: -534.399 where: short stacking energy: -232.347 Base-Backbone interact. energy: -0.275 local terms energy: -224.905777 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -54.395 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -59.197 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: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -714.190105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.190105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.190105 (E_RNA) where: Base-Base interactions energy: -478.746 where: short stacking energy: -231.819 Base-Backbone interact. energy: -0.226 local terms energy: -235.218099 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -65.835 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: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -657.150513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.150513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.150513 (E_RNA) where: Base-Base interactions energy: -459.957 where: short stacking energy: -202.438 Base-Backbone interact. energy: -2.315 local terms energy: -194.877765 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -43.977 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: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -505.076521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.076521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.076521 (E_RNA) where: Base-Base interactions energy: -316.941 where: short stacking energy: -135.848 Base-Backbone interact. energy: 0.100 local terms energy: -188.235790 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -30.652 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: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -483.650978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.650978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.650978 (E_RNA) where: Base-Base interactions energy: -310.261 where: short stacking energy: -143.581 Base-Backbone interact. energy: -2.173 local terms energy: -171.216821 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -18.737 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: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -395.850335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.850335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.850335 (E_RNA) where: Base-Base interactions energy: -228.089 where: short stacking energy: -122.297 Base-Backbone interact. energy: -0.213 local terms energy: -167.548134 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -23.251 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: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -292.153927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.153927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.153927 (E_RNA) where: Base-Base interactions energy: -154.657 where: short stacking energy: -91.182 Base-Backbone interact. energy: -1.779 local terms energy: -135.717831 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: 2.735 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: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -882.678175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.678175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.678175 (E_RNA) where: Base-Base interactions energy: -631.764 where: short stacking energy: -265.475 Base-Backbone interact. energy: 3.250 local terms energy: -254.164369 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -68.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -822.650108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.650108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.650108 (E_RNA) where: Base-Base interactions energy: -558.289 where: short stacking energy: -257.483 Base-Backbone interact. energy: 0.428 local terms energy: -264.788583 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -44.036 tors. eta vs tors. theta energy: -72.144 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: 150 Temperature: 1.000000 Total energy: -762.537105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.537105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.537105 (E_RNA) where: Base-Base interactions energy: -529.328 where: short stacking energy: -225.209 Base-Backbone interact. energy: -0.458 local terms energy: -232.750716 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -53.186 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: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -746.145648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.145648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.145648 (E_RNA) where: Base-Base interactions energy: -506.160 where: short stacking energy: -211.175 Base-Backbone interact. energy: -0.793 local terms energy: -239.193114 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -60.390 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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -731.195421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.195421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.195421 (E_RNA) where: Base-Base interactions energy: -497.128 where: short stacking energy: -220.546 Base-Backbone interact. energy: 0.285 local terms energy: -234.352706 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -75.929 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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -645.396897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.396897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.396897 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -199.740 Base-Backbone interact. energy: -1.658 local terms energy: -205.920752 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -53.708 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: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -512.129216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.129216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.129216 (E_RNA) where: Base-Base interactions energy: -346.112 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.308 local terms energy: -165.709378 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -34.825 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: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -476.658490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.658490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.658490 (E_RNA) where: Base-Base interactions energy: -310.915 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.292 local terms energy: -165.450749 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -25.990 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: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -383.226382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.226382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.226382 (E_RNA) where: Base-Base interactions energy: -226.661 where: short stacking energy: -112.035 Base-Backbone interact. energy: 4.488 local terms energy: -161.053787 where: bonds (distance) C4'-P energy: -44.277 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -13.396 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: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -270.111697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.111697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.111697 (E_RNA) where: Base-Base interactions energy: -125.196 where: short stacking energy: -63.709 Base-Backbone interact. energy: 0.296 local terms energy: -145.210900 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -2.445 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: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -888.426671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.426671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.426671 (E_RNA) where: Base-Base interactions energy: -621.468 where: short stacking energy: -250.523 Base-Backbone interact. energy: 0.602 local terms energy: -267.560876 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -76.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -831.875308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.875308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.875308 (E_RNA) where: Base-Base interactions energy: -559.221 where: short stacking energy: -264.649 Base-Backbone interact. energy: -0.557 local terms energy: -272.097473 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -80.239 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: 151 Temperature: 1.000000 Total energy: -804.849286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.849286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.849286 (E_RNA) where: Base-Base interactions energy: -548.347 where: short stacking energy: -253.312 Base-Backbone interact. energy: -0.192 local terms energy: -256.311098 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -55.986 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -71.075 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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -748.364764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.364764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.364764 (E_RNA) where: Base-Base interactions energy: -504.000 where: short stacking energy: -226.071 Base-Backbone interact. energy: -1.371 local terms energy: -242.993354 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -69.224 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: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -737.280867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.280867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.280867 (E_RNA) where: Base-Base interactions energy: -507.959 where: short stacking energy: -219.271 Base-Backbone interact. energy: -0.566 local terms energy: -228.755398 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -59.465 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: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -534.432159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.432159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.432159 (E_RNA) where: Base-Base interactions energy: -334.567 where: short stacking energy: -159.654 Base-Backbone interact. energy: -1.147 local terms energy: -198.718824 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -36.759 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: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -624.357514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.357514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.357514 (E_RNA) where: Base-Base interactions energy: -423.385 where: short stacking energy: -184.107 Base-Backbone interact. energy: -3.593 local terms energy: -197.379375 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -29.350 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: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -408.316404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.316404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.316404 (E_RNA) where: Base-Base interactions energy: -243.337 where: short stacking energy: -116.913 Base-Backbone interact. energy: -1.030 local terms energy: -163.948760 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -27.498 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: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -371.505144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.505144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.505144 (E_RNA) where: Base-Base interactions energy: -200.372 where: short stacking energy: -105.109 Base-Backbone interact. energy: -0.703 local terms energy: -170.429799 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -23.839 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: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -317.429761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.429761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.429761 (E_RNA) where: Base-Base interactions energy: -170.339 where: short stacking energy: -104.905 Base-Backbone interact. energy: -0.995 local terms energy: -146.095816 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -3.289 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: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -834.700649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.700649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.700649 (E_RNA) where: Base-Base interactions energy: -576.630 where: short stacking energy: -252.721 Base-Backbone interact. energy: -1.033 local terms energy: -257.037062 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -77.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -888.505820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.505820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.505820 (E_RNA) where: Base-Base interactions energy: -622.340 where: short stacking energy: -258.912 Base-Backbone interact. energy: -2.467 local terms energy: -263.698395 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -72.362 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: 152 Temperature: 1.000000 Total energy: -780.698509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.698509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.698509 (E_RNA) where: Base-Base interactions energy: -546.609 where: short stacking energy: -233.428 Base-Backbone interact. energy: -0.920 local terms energy: -233.169583 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -65.117 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: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -753.510548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.510548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.510548 (E_RNA) where: Base-Base interactions energy: -507.050 where: short stacking energy: -232.817 Base-Backbone interact. energy: -0.506 local terms energy: -245.954892 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -62.866 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: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -723.334625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.334625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.334625 (E_RNA) where: Base-Base interactions energy: -488.768 where: short stacking energy: -212.853 Base-Backbone interact. energy: -0.912 local terms energy: -233.655135 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -66.500 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: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -554.698568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.698568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.698568 (E_RNA) where: Base-Base interactions energy: -351.838 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.322 local terms energy: -202.538702 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -40.099 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: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -629.623144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.623144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.623144 (E_RNA) where: Base-Base interactions energy: -433.641 where: short stacking energy: -200.224 Base-Backbone interact. energy: 2.664 local terms energy: -198.645794 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.294 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -350.373102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.373102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.373102 (E_RNA) where: Base-Base interactions energy: -210.074 where: short stacking energy: -102.410 Base-Backbone interact. energy: 4.825 local terms energy: -145.124157 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -10.379 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: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -360.661400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.661400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.661400 (E_RNA) where: Base-Base interactions energy: -197.379 where: short stacking energy: -101.075 Base-Backbone interact. energy: 4.193 local terms energy: -167.474620 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -9.602 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: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -323.098388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.098388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.098388 (E_RNA) where: Base-Base interactions energy: -168.060 where: short stacking energy: -96.970 Base-Backbone interact. energy: 0.541 local terms energy: -155.579439 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -15.056 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: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -847.765467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.765467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.765467 (E_RNA) where: Base-Base interactions energy: -583.304 where: short stacking energy: -266.762 Base-Backbone interact. energy: -0.542 local terms energy: -263.919173 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -58.257 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -83.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -857.664474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.664474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.664474 (E_RNA) where: Base-Base interactions energy: -599.229 where: short stacking energy: -237.230 Base-Backbone interact. energy: 0.213 local terms energy: -258.649287 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -46.883 tors. eta vs tors. theta energy: -72.046 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: 153 Temperature: 1.000000 Total energy: -770.129710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.129710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.129710 (E_RNA) where: Base-Base interactions energy: -534.035 where: short stacking energy: -236.473 Base-Backbone interact. energy: -0.747 local terms energy: -235.347318 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -64.393 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: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -762.764803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.764803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.764803 (E_RNA) where: Base-Base interactions energy: -514.306 where: short stacking energy: -223.303 Base-Backbone interact. energy: 0.763 local terms energy: -249.221101 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -66.448 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: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -725.609681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.609681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.609681 (E_RNA) where: Base-Base interactions energy: -505.566 where: short stacking energy: -206.661 Base-Backbone interact. energy: -0.592 local terms energy: -219.450926 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -60.923 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -653.899510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.899510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.899510 (E_RNA) where: Base-Base interactions energy: -447.903 where: short stacking energy: -200.230 Base-Backbone interact. energy: -0.514 local terms energy: -205.482910 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -49.314 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: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -539.196890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.196890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.196890 (E_RNA) where: Base-Base interactions energy: -327.788 where: short stacking energy: -160.111 Base-Backbone interact. energy: 0.705 local terms energy: -212.114198 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -45.202 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: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -410.295532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.295532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.295532 (E_RNA) where: Base-Base interactions energy: -240.998 where: short stacking energy: -119.210 Base-Backbone interact. energy: -0.007 local terms energy: -169.291087 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -22.517 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: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -329.538929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.538929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.538929 (E_RNA) where: Base-Base interactions energy: -169.139 where: short stacking energy: -107.055 Base-Backbone interact. energy: -1.105 local terms energy: -159.295031 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -9.092 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: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -312.379633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.379633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.379633 (E_RNA) where: Base-Base interactions energy: -173.095 where: short stacking energy: -78.896 Base-Backbone interact. energy: -1.129 local terms energy: -138.155661 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -2.005 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: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -876.022463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.022463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.022463 (E_RNA) where: Base-Base interactions energy: -629.598 where: short stacking energy: -251.070 Base-Backbone interact. energy: 3.797 local terms energy: -250.221074 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -65.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -823.686292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.686292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.686292 (E_RNA) where: Base-Base interactions energy: -560.518 where: short stacking energy: -255.759 Base-Backbone interact. energy: 0.411 local terms energy: -263.579503 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -44.965 tors. eta vs tors. theta energy: -73.105 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: 154 Temperature: 1.000000 Total energy: -769.322116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.322116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.322116 (E_RNA) where: Base-Base interactions energy: -525.797 where: short stacking energy: -237.180 Base-Backbone interact. energy: -0.409 local terms energy: -243.116768 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -58.873 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: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -765.352992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.352992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.352992 (E_RNA) where: Base-Base interactions energy: -530.564 where: short stacking energy: -223.988 Base-Backbone interact. energy: 1.565 local terms energy: -236.353820 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -70.447 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: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -725.598623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.598623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.598623 (E_RNA) where: Base-Base interactions energy: -510.604 where: short stacking energy: -227.485 Base-Backbone interact. energy: -0.230 local terms energy: -214.764408 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -58.361 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -640.652378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.652378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.652378 (E_RNA) where: Base-Base interactions energy: -432.363 where: short stacking energy: -198.583 Base-Backbone interact. energy: 4.639 local terms energy: -212.927671 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -44.930 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: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -499.765395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.765395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.765395 (E_RNA) where: Base-Base interactions energy: -304.458 where: short stacking energy: -154.752 Base-Backbone interact. energy: 2.094 local terms energy: -197.401325 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -37.330 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: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -419.221497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.221497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.221497 (E_RNA) where: Base-Base interactions energy: -243.318 where: short stacking energy: -120.752 Base-Backbone interact. energy: 2.474 local terms energy: -178.376787 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -20.638 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: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -335.514421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.514421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.514421 (E_RNA) where: Base-Base interactions energy: -191.160 where: short stacking energy: -111.427 Base-Backbone interact. energy: -0.259 local terms energy: -144.095423 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -3.353 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: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -283.621283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.621283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.621283 (E_RNA) where: Base-Base interactions energy: -140.166 where: short stacking energy: -72.368 Base-Backbone interact. energy: -0.748 local terms energy: -142.707546 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: 2.307 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: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -887.161678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.161678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.161678 (E_RNA) where: Base-Base interactions energy: -620.857 where: short stacking energy: -254.959 Base-Backbone interact. energy: -0.848 local terms energy: -265.456619 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -57.828 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -75.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -818.094730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.094730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.094730 (E_RNA) where: Base-Base interactions energy: -570.168 where: short stacking energy: -248.663 Base-Backbone interact. energy: -0.518 local terms energy: -247.408356 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -69.603 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: 155 Temperature: 1.000000 Total energy: -789.359903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.359903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.359903 (E_RNA) where: Base-Base interactions energy: -543.604 where: short stacking energy: -237.685 Base-Backbone interact. energy: -1.404 local terms energy: -244.352373 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -64.517 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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -774.731089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.731089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.731089 (E_RNA) where: Base-Base interactions energy: -528.671 where: short stacking energy: -234.805 Base-Backbone interact. energy: -0.714 local terms energy: -245.346172 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -70.688 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: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -733.735219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.735219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.735219 (E_RNA) where: Base-Base interactions energy: -498.521 where: short stacking energy: -224.642 Base-Backbone interact. energy: 1.703 local terms energy: -236.916891 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -60.847 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: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -651.363622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.363622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.363622 (E_RNA) where: Base-Base interactions energy: -443.403 where: short stacking energy: -197.207 Base-Backbone interact. energy: 0.844 local terms energy: -208.805048 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -56.096 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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -499.179914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.179914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.179914 (E_RNA) where: Base-Base interactions energy: -299.174 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.144 local terms energy: -199.862769 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -32.119 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: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -397.761465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.761465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.761465 (E_RNA) where: Base-Base interactions energy: -233.071 where: short stacking energy: -114.371 Base-Backbone interact. energy: 5.276 local terms energy: -169.965956 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -14.659 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: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -327.302416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.302416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.302416 (E_RNA) where: Base-Base interactions energy: -158.754 where: short stacking energy: -97.927 Base-Backbone interact. energy: -0.785 local terms energy: -167.763607 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -47.221 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -24.206 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: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -240.861850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.861850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.861850 (E_RNA) where: Base-Base interactions energy: -112.831 where: short stacking energy: -62.869 Base-Backbone interact. energy: 0.312 local terms energy: -128.342723 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: 2.066 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: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -888.930206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.930206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.930206 (E_RNA) where: Base-Base interactions energy: -626.741 where: short stacking energy: -268.264 Base-Backbone interact. energy: -0.901 local terms energy: -261.288499 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -75.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -816.335357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.335357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.335357 (E_RNA) where: Base-Base interactions energy: -561.163 where: short stacking energy: -243.519 Base-Backbone interact. energy: -1.487 local terms energy: -253.686096 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -55.971 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -66.340 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: 156 Temperature: 1.000000 Total energy: -815.420778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.420778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.420778 (E_RNA) where: Base-Base interactions energy: -559.783 where: short stacking energy: -247.947 Base-Backbone interact. energy: -2.295 local terms energy: -253.342156 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -66.654 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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -763.576229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.576229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.576229 (E_RNA) where: Base-Base interactions energy: -533.604 where: short stacking energy: -231.850 Base-Backbone interact. energy: -0.705 local terms energy: -229.267750 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -67.386 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: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -715.045380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.045380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.045380 (E_RNA) where: Base-Base interactions energy: -487.960 where: short stacking energy: -214.917 Base-Backbone interact. energy: -0.729 local terms energy: -226.355551 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -58.922 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: 156 Temperature: 1.150000 Total energy: -709.649973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.649973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.649973 (E_RNA) where: Base-Base interactions energy: -473.524 where: short stacking energy: -214.394 Base-Backbone interact. energy: 0.011 local terms energy: -236.137215 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -60.290 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: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -492.865117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.865117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.865117 (E_RNA) where: Base-Base interactions energy: -315.436 where: short stacking energy: -150.196 Base-Backbone interact. energy: -1.228 local terms energy: -176.201684 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -25.225 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: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -393.621453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.621453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.621453 (E_RNA) where: Base-Base interactions energy: -226.950 where: short stacking energy: -109.401 Base-Backbone interact. energy: 1.623 local terms energy: -168.294383 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -27.110 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: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -314.625161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.625161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.625161 (E_RNA) where: Base-Base interactions energy: -175.173 where: short stacking energy: -99.660 Base-Backbone interact. energy: -1.343 local terms energy: -138.109843 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -43.589 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: 2.770 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: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -251.423785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.423785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.423785 (E_RNA) where: Base-Base interactions energy: -116.557 where: short stacking energy: -65.685 Base-Backbone interact. energy: -1.031 local terms energy: -133.836645 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -6.591 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: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -890.100140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.100140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.100140 (E_RNA) where: Base-Base interactions energy: -631.231 where: short stacking energy: -264.933 Base-Backbone interact. energy: -0.906 local terms energy: -257.962894 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -74.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -796.800998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.800998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.800998 (E_RNA) where: Base-Base interactions energy: -565.835 where: short stacking energy: -246.163 Base-Backbone interact. energy: -0.847 local terms energy: -230.118550 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -69.528 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: 157 Temperature: 1.000000 Total energy: -783.985838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.985838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.985838 (E_RNA) where: Base-Base interactions energy: -545.918 where: short stacking energy: -244.468 Base-Backbone interact. energy: -1.229 local terms energy: -236.838682 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -68.126 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: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -706.025049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.025049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.025049 (E_RNA) where: Base-Base interactions energy: -471.716 where: short stacking energy: -206.355 Base-Backbone interact. energy: -2.279 local terms energy: -232.030340 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -52.930 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: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -742.685927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.685927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.685927 (E_RNA) where: Base-Base interactions energy: -520.540 where: short stacking energy: -224.271 Base-Backbone interact. energy: -1.661 local terms energy: -220.484964 where: bonds (distance) C4'-P energy: -34.775 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -64.103 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: 157 Temperature: 1.150000 Total energy: -694.413993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.413993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.413993 (E_RNA) where: Base-Base interactions energy: -471.673 where: short stacking energy: -219.575 Base-Backbone interact. energy: 0.670 local terms energy: -223.410915 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -59.511 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: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -522.988402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.988402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.988402 (E_RNA) where: Base-Base interactions energy: -346.470 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.243 local terms energy: -176.274933 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -31.842 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: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -422.569343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.569343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.569343 (E_RNA) where: Base-Base interactions energy: -241.765 where: short stacking energy: -133.265 Base-Backbone interact. energy: -0.630 local terms energy: -180.174108 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -23.247 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: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -340.480433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.480433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.480433 (E_RNA) where: Base-Base interactions energy: -179.333 where: short stacking energy: -111.549 Base-Backbone interact. energy: -0.963 local terms energy: -160.184299 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -12.734 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: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -252.832038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.832038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.832038 (E_RNA) where: Base-Base interactions energy: -123.845 where: short stacking energy: -70.003 Base-Backbone interact. energy: -1.601 local terms energy: -127.385967 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: 2.449 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: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -899.280126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.280126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.280126 (E_RNA) where: Base-Base interactions energy: -627.161 where: short stacking energy: -271.746 Base-Backbone interact. energy: 0.212 local terms energy: -272.331304 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -80.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -802.111433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.111433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.111433 (E_RNA) where: Base-Base interactions energy: -550.342 where: short stacking energy: -246.443 Base-Backbone interact. energy: -0.849 local terms energy: -250.920607 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -71.843 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: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -738.955550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.955550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.955550 (E_RNA) where: Base-Base interactions energy: -495.669 where: short stacking energy: -225.037 Base-Backbone interact. energy: -1.935 local terms energy: -241.352144 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -59.254 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -54.434 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: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -784.030716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.030716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.030716 (E_RNA) where: Base-Base interactions energy: -531.559 where: short stacking energy: -231.227 Base-Backbone interact. energy: -0.735 local terms energy: -251.737570 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -63.376 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: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -776.581381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.581381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.581381 (E_RNA) where: Base-Base interactions energy: -537.090 where: short stacking energy: -232.274 Base-Backbone interact. energy: -2.255 local terms energy: -237.235825 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -67.236 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: 158 Temperature: 1.150000 Total energy: -670.662158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.662158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.662158 (E_RNA) where: Base-Base interactions energy: -437.405 where: short stacking energy: -207.177 Base-Backbone interact. energy: -0.339 local terms energy: -232.917876 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -64.339 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: 158 Temperature: 1.200000 Total energy: -395.311909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.311909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.311909 (E_RNA) where: Base-Base interactions energy: -229.999 where: short stacking energy: -116.587 Base-Backbone interact. energy: -1.348 local terms energy: -163.964331 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -13.983 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: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -483.182053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.182053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.182053 (E_RNA) where: Base-Base interactions energy: -313.027 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.241 local terms energy: -169.913734 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -31.985 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: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -376.869484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.869484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.869484 (E_RNA) where: Base-Base interactions energy: -209.111 where: short stacking energy: -101.379 Base-Backbone interact. energy: -0.866 local terms energy: -166.892346 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -20.668 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: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -291.938193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.938193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.938193 (E_RNA) where: Base-Base interactions energy: -137.965 where: short stacking energy: -82.512 Base-Backbone interact. energy: 6.437 local terms energy: -160.409762 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -12.015 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: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -909.254210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.254210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.254210 (E_RNA) where: Base-Base interactions energy: -642.212 where: short stacking energy: -260.300 Base-Backbone interact. energy: -1.474 local terms energy: -265.568175 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -80.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -798.853348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.853348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.853348 (E_RNA) where: Base-Base interactions energy: -551.435 where: short stacking energy: -242.422 Base-Backbone interact. energy: 0.679 local terms energy: -248.097467 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -67.554 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: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -747.010364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.010364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.010364 (E_RNA) where: Base-Base interactions energy: -504.094 where: short stacking energy: -234.224 Base-Backbone interact. energy: -0.503 local terms energy: -242.413431 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -66.070 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: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -775.922495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.922495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.922495 (E_RNA) where: Base-Base interactions energy: -541.830 where: short stacking energy: -239.422 Base-Backbone interact. energy: -0.531 local terms energy: -233.560991 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -64.352 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: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -705.522438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.522438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.522438 (E_RNA) where: Base-Base interactions energy: -486.794 where: short stacking energy: -205.491 Base-Backbone interact. energy: -0.629 local terms energy: -218.099283 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -59.722 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: 159 Temperature: 1.150000 Total energy: -654.972158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.972158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.972158 (E_RNA) where: Base-Base interactions energy: -446.193 where: short stacking energy: -196.793 Base-Backbone interact. energy: -0.331 local terms energy: -208.448999 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -51.056 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: 159 Temperature: 1.200000 Total energy: -410.602068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.602068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.602068 (E_RNA) where: Base-Base interactions energy: -246.968 where: short stacking energy: -129.720 Base-Backbone interact. energy: -1.280 local terms energy: -162.354799 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -23.997 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: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -472.448377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.448377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.448377 (E_RNA) where: Base-Base interactions energy: -299.716 where: short stacking energy: -140.537 Base-Backbone interact. energy: -0.916 local terms energy: -171.816224 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -30.703 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: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -365.853041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.853041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.853041 (E_RNA) where: Base-Base interactions energy: -206.243 where: short stacking energy: -104.359 Base-Backbone interact. energy: -0.783 local terms energy: -158.827352 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -10.614 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: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -294.908019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.908019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.908019 (E_RNA) where: Base-Base interactions energy: -147.885 where: short stacking energy: -79.991 Base-Backbone interact. energy: 0.271 local terms energy: -147.293621 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: 1.884 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: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -885.008280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.008280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.008280 (E_RNA) where: Base-Base interactions energy: -621.283 where: short stacking energy: -260.084 Base-Backbone interact. energy: -1.266 local terms energy: -262.459133 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -75.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -808.128828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.128828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.128828 (E_RNA) where: Base-Base interactions energy: -546.312 where: short stacking energy: -239.588 Base-Backbone interact. energy: -0.487 local terms energy: -261.330201 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -73.025 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: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -790.727831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.727831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.727831 (E_RNA) where: Base-Base interactions energy: -535.637 where: short stacking energy: -240.120 Base-Backbone interact. energy: -0.498 local terms energy: -254.592855 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -54.123 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -67.718 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: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -702.209526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.209526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.209526 (E_RNA) where: Base-Base interactions energy: -477.441 where: short stacking energy: -209.066 Base-Backbone interact. energy: -0.792 local terms energy: -223.976819 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -58.180 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: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -733.986044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.986044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.986044 (E_RNA) where: Base-Base interactions energy: -493.232 where: short stacking energy: -208.931 Base-Backbone interact. energy: -0.328 local terms energy: -240.426438 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -61.412 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: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -698.723626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.723626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.723626 (E_RNA) where: Base-Base interactions energy: -487.930 where: short stacking energy: -214.835 Base-Backbone interact. energy: -0.992 local terms energy: -209.801640 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -59.459 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: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -534.649568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.649568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.649568 (E_RNA) where: Base-Base interactions energy: -345.146 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.738 local terms energy: -188.766326 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -34.754 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: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -403.060720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.060720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.060720 (E_RNA) where: Base-Base interactions energy: -236.275 where: short stacking energy: -109.498 Base-Backbone interact. energy: -1.124 local terms energy: -165.661676 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -21.208 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: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -383.575999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.575999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.575999 (E_RNA) where: Base-Base interactions energy: -220.998 where: short stacking energy: -108.923 Base-Backbone interact. energy: 1.703 local terms energy: -164.281350 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -16.575 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: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -277.511665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.511665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.511665 (E_RNA) where: Base-Base interactions energy: -140.310 where: short stacking energy: -73.706 Base-Backbone interact. energy: -1.246 local terms energy: -135.955462 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -14.219 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: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -878.971616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.971616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.971616 (E_RNA) where: Base-Base interactions energy: -628.459 where: short stacking energy: -255.555 Base-Backbone interact. energy: -1.041 local terms energy: -249.470713 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -70.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -812.916932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.916932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.916932 (E_RNA) where: Base-Base interactions energy: -545.962 where: short stacking energy: -242.565 Base-Backbone interact. energy: -0.592 local terms energy: -266.363012 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -66.048 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: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -824.721849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.721849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.721849 (E_RNA) where: Base-Base interactions energy: -575.215 where: short stacking energy: -248.611 Base-Backbone interact. energy: -1.352 local terms energy: -248.155583 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -59.035 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -73.911 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: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -734.270457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.270457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.270457 (E_RNA) where: Base-Base interactions energy: -521.250 where: short stacking energy: -218.179 Base-Backbone interact. energy: 5.900 local terms energy: -218.920493 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -40.825 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -65.345 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: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -692.843416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.843416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.843416 (E_RNA) where: Base-Base interactions energy: -467.948 where: short stacking energy: -217.260 Base-Backbone interact. energy: 0.265 local terms energy: -225.160373 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -53.384 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: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -721.497930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.497930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.497930 (E_RNA) where: Base-Base interactions energy: -491.416 where: short stacking energy: -215.136 Base-Backbone interact. energy: 0.430 local terms energy: -230.511489 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -62.018 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: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -513.744248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.744248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.744248 (E_RNA) where: Base-Base interactions energy: -332.941 where: short stacking energy: -147.108 Base-Backbone interact. energy: -1.137 local terms energy: -179.666184 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -29.468 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: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -390.095909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.095909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.095909 (E_RNA) where: Base-Base interactions energy: -216.418 where: short stacking energy: -115.240 Base-Backbone interact. energy: -2.042 local terms energy: -171.636308 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -23.953 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: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -356.941775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.941775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.941775 (E_RNA) where: Base-Base interactions energy: -204.973 where: short stacking energy: -109.936 Base-Backbone interact. energy: -0.609 local terms energy: -151.359578 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -12.197 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: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -290.245868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.245868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.245868 (E_RNA) where: Base-Base interactions energy: -162.232 where: short stacking energy: -84.536 Base-Backbone interact. energy: -1.991 local terms energy: -126.022904 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -8.465 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: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -889.258389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.258389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.258389 (E_RNA) where: Base-Base interactions energy: -634.436 where: short stacking energy: -262.178 Base-Backbone interact. energy: -2.194 local terms energy: -252.628453 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -58.711 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -73.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -821.538406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.538406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.538406 (E_RNA) where: Base-Base interactions energy: -555.203 where: short stacking energy: -252.992 Base-Backbone interact. energy: -1.622 local terms energy: -264.713356 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -53.264 flat angles P-C4'-P energy: -38.830 tors. eta vs tors. theta energy: -75.371 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: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -827.215268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.215268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.215268 (E_RNA) where: Base-Base interactions energy: -570.598 where: short stacking energy: -260.349 Base-Backbone interact. energy: -0.388 local terms energy: -256.229292 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -72.492 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: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -733.939276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.939276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.939276 (E_RNA) where: Base-Base interactions energy: -501.886 where: short stacking energy: -231.246 Base-Backbone interact. energy: -0.048 local terms energy: -232.005890 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -60.180 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: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -734.065591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.065591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.065591 (E_RNA) where: Base-Base interactions energy: -504.029 where: short stacking energy: -220.194 Base-Backbone interact. energy: -0.381 local terms energy: -229.655161 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -63.739 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: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -646.349729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.349729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.349729 (E_RNA) where: Base-Base interactions energy: -423.985 where: short stacking energy: -189.844 Base-Backbone interact. energy: 0.623 local terms energy: -222.987762 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -50.781 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: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -516.132709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.132709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.132709 (E_RNA) where: Base-Base interactions energy: -333.133 where: short stacking energy: -149.723 Base-Backbone interact. energy: 0.492 local terms energy: -183.491170 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -22.637 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: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -403.265738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.265738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.265738 (E_RNA) where: Base-Base interactions energy: -224.380 where: short stacking energy: -121.328 Base-Backbone interact. energy: -1.072 local terms energy: -177.813427 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -19.324 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: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -366.234190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.234190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.234190 (E_RNA) where: Base-Base interactions energy: -203.466 where: short stacking energy: -96.087 Base-Backbone interact. energy: -0.374 local terms energy: -162.394047 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -20.033 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: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -331.690027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.690027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.690027 (E_RNA) where: Base-Base interactions energy: -180.936 where: short stacking energy: -100.510 Base-Backbone interact. energy: -1.628 local terms energy: -149.125928 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -20.663 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: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -889.011774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.011774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.011774 (E_RNA) where: Base-Base interactions energy: -628.573 where: short stacking energy: -259.165 Base-Backbone interact. energy: -2.437 local terms energy: -258.001191 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -79.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -843.310011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.310011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.310011 (E_RNA) where: Base-Base interactions energy: -582.107 where: short stacking energy: -247.524 Base-Backbone interact. energy: -1.133 local terms energy: -260.069592 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -75.307 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: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -780.216582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.216582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.216582 (E_RNA) where: Base-Base interactions energy: -532.419 where: short stacking energy: -226.979 Base-Backbone interact. energy: -4.509 local terms energy: -243.288175 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -71.562 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: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -754.106939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.106939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.106939 (E_RNA) where: Base-Base interactions energy: -526.387 where: short stacking energy: -225.837 Base-Backbone interact. energy: -1.842 local terms energy: -225.878167 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -59.752 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: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -736.622856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.622856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.622856 (E_RNA) where: Base-Base interactions energy: -498.711 where: short stacking energy: -210.578 Base-Backbone interact. energy: -1.186 local terms energy: -236.726285 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -53.581 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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -650.181511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.181511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.181511 (E_RNA) where: Base-Base interactions energy: -421.154 where: short stacking energy: -199.814 Base-Backbone interact. energy: -0.150 local terms energy: -228.878189 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -62.518 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: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -530.601914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.601914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.601914 (E_RNA) where: Base-Base interactions energy: -336.513 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.362 local terms energy: -193.726413 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -29.344 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: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -370.313688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.313688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.313688 (E_RNA) where: Base-Base interactions energy: -217.341 where: short stacking energy: -112.997 Base-Backbone interact. energy: 1.853 local terms energy: -154.825518 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -23.453 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: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -371.767300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.767300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.767300 (E_RNA) where: Base-Base interactions energy: -198.572 where: short stacking energy: -95.724 Base-Backbone interact. energy: 0.860 local terms energy: -174.055208 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -12.327 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: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -391.859622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.859622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.859622 (E_RNA) where: Base-Base interactions energy: -236.946 where: short stacking energy: -126.706 Base-Backbone interact. energy: -1.361 local terms energy: -153.551741 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -15.612 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: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -893.594326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.594326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.594326 (E_RNA) where: Base-Base interactions energy: -627.707 where: short stacking energy: -258.041 Base-Backbone interact. energy: -1.750 local terms energy: -264.137927 where: bonds (distance) C4'-P energy: -51.320 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -36.858 tors. eta vs tors. theta energy: -75.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -822.210217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.210217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.210217 (E_RNA) where: Base-Base interactions energy: -579.699 where: short stacking energy: -242.905 Base-Backbone interact. energy: -1.811 local terms energy: -240.699547 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -68.459 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: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -782.063373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.063373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.063373 (E_RNA) where: Base-Base interactions energy: -535.116 where: short stacking energy: -229.896 Base-Backbone interact. energy: -0.168 local terms energy: -246.778875 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -63.392 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: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -769.949795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.949795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.949795 (E_RNA) where: Base-Base interactions energy: -530.278 where: short stacking energy: -240.563 Base-Backbone interact. energy: -0.642 local terms energy: -239.029799 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -61.668 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: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -694.334219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.334219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.334219 (E_RNA) where: Base-Base interactions energy: -476.319 where: short stacking energy: -214.849 Base-Backbone interact. energy: -0.134 local terms energy: -217.880991 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -62.481 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: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -602.104510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.104510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.104510 (E_RNA) where: Base-Base interactions energy: -386.259 where: short stacking energy: -172.496 Base-Backbone interact. energy: 1.256 local terms energy: -217.101440 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -51.298 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: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -515.901798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.901798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.901798 (E_RNA) where: Base-Base interactions energy: -326.728 where: short stacking energy: -170.930 Base-Backbone interact. energy: -1.274 local terms energy: -187.899966 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -43.309 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: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -377.944713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.944713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.944713 (E_RNA) where: Base-Base interactions energy: -224.092 where: short stacking energy: -109.026 Base-Backbone interact. energy: -0.294 local terms energy: -153.558908 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -9.124 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: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -430.811320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.811320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.811320 (E_RNA) where: Base-Base interactions energy: -252.066 where: short stacking energy: -117.992 Base-Backbone interact. energy: -1.539 local terms energy: -177.206413 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -23.246 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: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -331.037206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.037206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.037206 (E_RNA) where: Base-Base interactions energy: -170.278 where: short stacking energy: -87.441 Base-Backbone interact. energy: -1.220 local terms energy: -159.538395 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -20.035 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: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -888.771640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.771640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.771640 (E_RNA) where: Base-Base interactions energy: -637.444 where: short stacking energy: -258.737 Base-Backbone interact. energy: -0.635 local terms energy: -250.692222 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -73.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -833.875650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.875650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.875650 (E_RNA) where: Base-Base interactions energy: -569.219 where: short stacking energy: -240.605 Base-Backbone interact. energy: -1.958 local terms energy: -262.698075 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -73.122 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: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -780.178230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.178230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.178230 (E_RNA) where: Base-Base interactions energy: -528.472 where: short stacking energy: -242.146 Base-Backbone interact. energy: 0.661 local terms energy: -252.367408 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -72.032 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: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -762.921514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.921514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.921514 (E_RNA) where: Base-Base interactions energy: -522.907 where: short stacking energy: -238.058 Base-Backbone interact. energy: 0.325 local terms energy: -240.339312 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -72.434 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: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -666.826787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.826787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.826787 (E_RNA) where: Base-Base interactions energy: -442.956 where: short stacking energy: -203.506 Base-Backbone interact. energy: -0.317 local terms energy: -223.554513 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -55.673 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: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -589.537654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.537654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.537654 (E_RNA) where: Base-Base interactions energy: -381.149 where: short stacking energy: -182.070 Base-Backbone interact. energy: -1.544 local terms energy: -206.843971 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -44.043 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: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -507.080540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.080540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.080540 (E_RNA) where: Base-Base interactions energy: -313.501 where: short stacking energy: -148.404 Base-Backbone interact. energy: -1.138 local terms energy: -192.441223 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -24.645 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: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -488.717961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.717961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.717961 (E_RNA) where: Base-Base interactions energy: -319.889 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.827 local terms energy: -168.002106 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -35.267 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: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -378.035224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.035224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.035224 (E_RNA) where: Base-Base interactions energy: -218.990 where: short stacking energy: -103.747 Base-Backbone interact. energy: -0.016 local terms energy: -159.028964 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -12.543 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: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -288.803544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.803544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.803544 (E_RNA) where: Base-Base interactions energy: -155.454 where: short stacking energy: -81.779 Base-Backbone interact. energy: -0.141 local terms energy: -133.208290 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: 2.731 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: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -883.102549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.102549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.102549 (E_RNA) where: Base-Base interactions energy: -619.453 where: short stacking energy: -266.235 Base-Backbone interact. energy: -1.654 local terms energy: -261.995526 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -48.570 flat angles C4'-P-C4' energy: -60.299 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -73.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -835.420212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.420212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.420212 (E_RNA) where: Base-Base interactions energy: -577.253 where: short stacking energy: -257.163 Base-Backbone interact. energy: -0.703 local terms energy: -257.463955 where: bonds (distance) C4'-P energy: -53.460 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -71.625 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: 166 Temperature: 1.000000 Total energy: -773.588371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.588371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.588371 (E_RNA) where: Base-Base interactions energy: -530.037 where: short stacking energy: -231.030 Base-Backbone interact. energy: -1.635 local terms energy: -241.916813 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -59.041 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: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -769.660609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.660609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.660609 (E_RNA) where: Base-Base interactions energy: -508.265 where: short stacking energy: -217.975 Base-Backbone interact. energy: -1.223 local terms energy: -260.172872 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -72.324 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -707.122910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.122910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.122910 (E_RNA) where: Base-Base interactions energy: -489.250 where: short stacking energy: -210.045 Base-Backbone interact. energy: -0.546 local terms energy: -217.327055 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -61.017 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: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -635.471334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.471334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.471334 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -197.548 Base-Backbone interact. energy: 0.091 local terms energy: -219.573683 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -53.329 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: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -577.125053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.125053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.125053 (E_RNA) where: Base-Base interactions energy: -376.457 where: short stacking energy: -179.234 Base-Backbone interact. energy: -0.893 local terms energy: -199.775142 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -44.986 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: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -503.660450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.660450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.660450 (E_RNA) where: Base-Base interactions energy: -328.256 where: short stacking energy: -166.724 Base-Backbone interact. energy: 2.325 local terms energy: -177.729638 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -31.994 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: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -374.135684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.135684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.135684 (E_RNA) where: Base-Base interactions energy: -194.542 where: short stacking energy: -99.075 Base-Backbone interact. energy: -0.872 local terms energy: -178.721156 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -7.140 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: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -252.879819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.879819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.879819 (E_RNA) where: Base-Base interactions energy: -108.833 where: short stacking energy: -73.641 Base-Backbone interact. energy: -0.866 local terms energy: -143.180911 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: 4.945 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: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -881.947266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.947266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.947266 (E_RNA) where: Base-Base interactions energy: -627.707 where: short stacking energy: -263.632 Base-Backbone interact. energy: 0.655 local terms energy: -254.895283 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -72.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -842.019613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.019613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.019613 (E_RNA) where: Base-Base interactions energy: -580.183 where: short stacking energy: -249.793 Base-Backbone interact. energy: 0.772 local terms energy: -262.607929 where: bonds (distance) C4'-P energy: -55.161 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -70.153 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: 167 Temperature: 1.000000 Total energy: -758.030116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.030116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.030116 (E_RNA) where: Base-Base interactions energy: -515.711 where: short stacking energy: -213.089 Base-Backbone interact. energy: -0.573 local terms energy: -241.746613 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -67.523 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: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -775.706773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.706773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.706773 (E_RNA) where: Base-Base interactions energy: -519.436 where: short stacking energy: -221.556 Base-Backbone interact. energy: -1.528 local terms energy: -254.742589 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -40.777 tors. eta vs tors. theta energy: -72.358 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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -719.844366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.844366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.844366 (E_RNA) where: Base-Base interactions energy: -489.398 where: short stacking energy: -207.483 Base-Backbone interact. energy: -0.415 local terms energy: -230.031948 where: bonds (distance) C4'-P energy: -55.580 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -53.717 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: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -678.493710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.493710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.493710 (E_RNA) where: Base-Base interactions energy: -459.171 where: short stacking energy: -198.782 Base-Backbone interact. energy: -0.545 local terms energy: -218.777445 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -57.291 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: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -579.550311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.550311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.550311 (E_RNA) where: Base-Base interactions energy: -382.088 where: short stacking energy: -173.131 Base-Backbone interact. energy: 0.698 local terms energy: -198.159706 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -41.946 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: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -475.231758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.231758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.231758 (E_RNA) where: Base-Base interactions energy: -298.031 where: short stacking energy: -134.414 Base-Backbone interact. energy: -0.995 local terms energy: -176.206079 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -24.314 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: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -389.063739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.063739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.063739 (E_RNA) where: Base-Base interactions energy: -210.806 where: short stacking energy: -118.081 Base-Backbone interact. energy: 2.218 local terms energy: -180.475768 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -17.638 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: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -250.482403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.482403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.482403 (E_RNA) where: Base-Base interactions energy: -95.842 where: short stacking energy: -90.195 Base-Backbone interact. energy: 0.108 local terms energy: -154.748350 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -3.149 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: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -876.327852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.327852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.327852 (E_RNA) where: Base-Base interactions energy: -621.258 where: short stacking energy: -255.961 Base-Backbone interact. energy: -1.311 local terms energy: -253.759026 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -74.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -822.084135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.084135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.084135 (E_RNA) where: Base-Base interactions energy: -569.442 where: short stacking energy: -251.492 Base-Backbone interact. energy: 1.602 local terms energy: -254.244383 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -72.363 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: 168 Temperature: 1.000000 Total energy: -779.509124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.509124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.509124 (E_RNA) where: Base-Base interactions energy: -544.653 where: short stacking energy: -227.021 Base-Backbone interact. energy: -0.686 local terms energy: -234.169811 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -66.426 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: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -769.093846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.093846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.093846 (E_RNA) where: Base-Base interactions energy: -518.881 where: short stacking energy: -233.255 Base-Backbone interact. energy: -0.512 local terms energy: -249.699962 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -47.523 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -41.458 tors. eta vs tors. theta energy: -65.960 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: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -700.394082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.394082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.394082 (E_RNA) where: Base-Base interactions energy: -480.723 where: short stacking energy: -212.080 Base-Backbone interact. energy: -0.408 local terms energy: -219.263594 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -59.479 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: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -643.999522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.999522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.999522 (E_RNA) where: Base-Base interactions energy: -422.536 where: short stacking energy: -184.468 Base-Backbone interact. energy: 1.089 local terms energy: -222.552106 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -50.440 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: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -596.087257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.087257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.087257 (E_RNA) where: Base-Base interactions energy: -384.925 where: short stacking energy: -170.316 Base-Backbone interact. energy: -0.192 local terms energy: -210.970581 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -44.491 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: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -503.727721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.727721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.727721 (E_RNA) where: Base-Base interactions energy: -327.139 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.432 local terms energy: -176.157049 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -40.442 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: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -373.696070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.696070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.696070 (E_RNA) where: Base-Base interactions energy: -217.021 where: short stacking energy: -127.117 Base-Backbone interact. energy: -0.542 local terms energy: -156.132860 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -43.758 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -14.449 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: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -226.501411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.501411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.501411 (E_RNA) where: Base-Base interactions energy: -90.659 where: short stacking energy: -82.886 Base-Backbone interact. energy: 2.367 local terms energy: -138.209743 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -0.127 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: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -883.803762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.803762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.803762 (E_RNA) where: Base-Base interactions energy: -628.337 where: short stacking energy: -256.807 Base-Backbone interact. energy: -1.091 local terms energy: -254.376115 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -77.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -814.177056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.177056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.177056 (E_RNA) where: Base-Base interactions energy: -558.177 where: short stacking energy: -250.260 Base-Backbone interact. energy: -0.335 local terms energy: -255.664833 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -71.812 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: 169 Temperature: 1.000000 Total energy: -778.620747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.620747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.620747 (E_RNA) where: Base-Base interactions energy: -533.072 where: short stacking energy: -237.883 Base-Backbone interact. energy: -0.888 local terms energy: -244.660450 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -64.599 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: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -758.261615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.261615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.261615 (E_RNA) where: Base-Base interactions energy: -519.204 where: short stacking energy: -218.517 Base-Backbone interact. energy: -0.388 local terms energy: -238.669551 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -59.131 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: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -689.709886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.709886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.709886 (E_RNA) where: Base-Base interactions energy: -456.469 where: short stacking energy: -200.838 Base-Backbone interact. energy: -1.147 local terms energy: -232.094571 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -56.246 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: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -634.785542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.785542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.785542 (E_RNA) where: Base-Base interactions energy: -422.524 where: short stacking energy: -212.415 Base-Backbone interact. energy: -1.005 local terms energy: -211.256103 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -58.673 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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -597.814448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.814448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814448 (E_RNA) where: Base-Base interactions energy: -393.175 where: short stacking energy: -192.970 Base-Backbone interact. energy: -0.797 local terms energy: -203.842179 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -46.502 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: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -479.441955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.441955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.441955 (E_RNA) where: Base-Base interactions energy: -313.451 where: short stacking energy: -150.647 Base-Backbone interact. energy: 3.613 local terms energy: -169.604336 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -26.743 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: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -405.185360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.185360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.185360 (E_RNA) where: Base-Base interactions energy: -220.301 where: short stacking energy: -118.317 Base-Backbone interact. energy: -0.713 local terms energy: -184.171373 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -238.175785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.175785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.175785 (E_RNA) where: Base-Base interactions energy: -96.942 where: short stacking energy: -62.891 Base-Backbone interact. energy: -1.097 local terms energy: -140.136150 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -0.110 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: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -896.254342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.254342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.254342 (E_RNA) where: Base-Base interactions energy: -618.768 where: short stacking energy: -256.958 Base-Backbone interact. energy: -2.869 local terms energy: -274.616881 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -77.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -805.546909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.546909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.546909 (E_RNA) where: Base-Base interactions energy: -551.314 where: short stacking energy: -260.557 Base-Backbone interact. energy: -0.286 local terms energy: -253.947172 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -48.835 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -72.342 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: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -772.430040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.430040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.430040 (E_RNA) where: Base-Base interactions energy: -536.841 where: short stacking energy: -238.307 Base-Backbone interact. energy: 0.178 local terms energy: -235.767151 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -71.382 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: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -760.785130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.785130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.785130 (E_RNA) where: Base-Base interactions energy: -516.121 where: short stacking energy: -226.485 Base-Backbone interact. energy: -0.927 local terms energy: -243.737166 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -62.578 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: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -665.718046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.718046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.718046 (E_RNA) where: Base-Base interactions energy: -449.682 where: short stacking energy: -197.966 Base-Backbone interact. energy: -0.388 local terms energy: -215.648025 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -50.264 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: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -630.836060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.836060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.836060 (E_RNA) where: Base-Base interactions energy: -419.793 where: short stacking energy: -193.684 Base-Backbone interact. energy: 0.665 local terms energy: -211.707941 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -48.312 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: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -560.903928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.903928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.903928 (E_RNA) where: Base-Base interactions energy: -366.820 where: short stacking energy: -170.231 Base-Backbone interact. energy: 0.995 local terms energy: -195.078905 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -40.351 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: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -491.523897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.523897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.523897 (E_RNA) where: Base-Base interactions energy: -319.085 where: short stacking energy: -143.841 Base-Backbone interact. energy: 0.965 local terms energy: -173.404040 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -46.136 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -32.051 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: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -370.926462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.926462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.926462 (E_RNA) where: Base-Base interactions energy: -195.975 where: short stacking energy: -114.559 Base-Backbone interact. energy: -0.601 local terms energy: -174.350307 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -23.491 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: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -224.778734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.778734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.778734 (E_RNA) where: Base-Base interactions energy: -89.761 where: short stacking energy: -65.482 Base-Backbone interact. energy: 0.122 local terms energy: -135.139792 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: 0.170 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: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -893.797633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.797633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.797633 (E_RNA) where: Base-Base interactions energy: -622.808 where: short stacking energy: -251.559 Base-Backbone interact. energy: -1.671 local terms energy: -269.318619 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -70.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -811.049688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.049688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.049688 (E_RNA) where: Base-Base interactions energy: -545.710 where: short stacking energy: -245.637 Base-Backbone interact. energy: -0.343 local terms energy: -264.996773 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -77.555 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: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -789.598173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.598173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.598173 (E_RNA) where: Base-Base interactions energy: -544.270 where: short stacking energy: -231.099 Base-Backbone interact. energy: -0.065 local terms energy: -245.262994 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -76.656 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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -743.259102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.259102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.259102 (E_RNA) where: Base-Base interactions energy: -493.232 where: short stacking energy: -213.376 Base-Backbone interact. energy: -0.456 local terms energy: -249.571792 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -62.667 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: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -694.705317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.705317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.705317 (E_RNA) where: Base-Base interactions energy: -477.568 where: short stacking energy: -209.299 Base-Backbone interact. energy: 1.574 local terms energy: -218.710391 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -51.696 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: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -635.931098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.931098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.931098 (E_RNA) where: Base-Base interactions energy: -421.471 where: short stacking energy: -198.178 Base-Backbone interact. energy: -2.033 local terms energy: -212.426450 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -52.004 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: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -581.301907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.301907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.301907 (E_RNA) where: Base-Base interactions energy: -365.957 where: short stacking energy: -165.563 Base-Backbone interact. energy: -1.646 local terms energy: -213.698913 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -47.729 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -492.676539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.676539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.676539 (E_RNA) where: Base-Base interactions energy: -308.240 where: short stacking energy: -140.036 Base-Backbone interact. energy: -0.503 local terms energy: -183.933674 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -47.917 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -35.790 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: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -371.839738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.839738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.839738 (E_RNA) where: Base-Base interactions energy: -214.184 where: short stacking energy: -112.813 Base-Backbone interact. energy: 5.214 local terms energy: -162.869627 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -16.651 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: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -209.547074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.547074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.547074 (E_RNA) where: Base-Base interactions energy: -87.774 where: short stacking energy: -64.656 Base-Backbone interact. energy: 0.803 local terms energy: -122.576587 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: 2.934 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: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -878.475697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.475697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.475697 (E_RNA) where: Base-Base interactions energy: -629.676 where: short stacking energy: -245.297 Base-Backbone interact. energy: 0.158 local terms energy: -248.957532 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -65.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -799.787830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.787830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.787830 (E_RNA) where: Base-Base interactions energy: -549.908 where: short stacking energy: -254.407 Base-Backbone interact. energy: -0.794 local terms energy: -249.085347 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -74.578 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: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -783.047765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.047765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.047765 (E_RNA) where: Base-Base interactions energy: -527.706 where: short stacking energy: -227.724 Base-Backbone interact. energy: -0.160 local terms energy: -255.181772 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -71.245 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: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -749.095314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.095314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.095314 (E_RNA) where: Base-Base interactions energy: -514.020 where: short stacking energy: -224.336 Base-Backbone interact. energy: 0.614 local terms energy: -235.689023 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -60.037 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: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -725.554250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.554250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.554250 (E_RNA) where: Base-Base interactions energy: -499.576 where: short stacking energy: -221.276 Base-Backbone interact. energy: -0.872 local terms energy: -225.106454 where: bonds (distance) C4'-P energy: -36.518 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -59.526 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: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -637.947895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.947895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.947895 (E_RNA) where: Base-Base interactions energy: -419.137 where: short stacking energy: -197.781 Base-Backbone interact. energy: -1.785 local terms energy: -217.025058 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -50.014 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: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -546.275272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.275272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.275272 (E_RNA) where: Base-Base interactions energy: -346.538 where: short stacking energy: -172.054 Base-Backbone interact. energy: -1.681 local terms energy: -198.056231 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -40.439 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: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -507.354677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.354677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.354677 (E_RNA) where: Base-Base interactions energy: -307.992 where: short stacking energy: -148.337 Base-Backbone interact. energy: 1.221 local terms energy: -200.582893 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -40.410 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: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -372.870845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.870845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.870845 (E_RNA) where: Base-Base interactions energy: -205.475 where: short stacking energy: -102.152 Base-Backbone interact. energy: -1.288 local terms energy: -166.108605 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -19.199 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: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -234.942714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.942714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.942714 (E_RNA) where: Base-Base interactions energy: -99.818 where: short stacking energy: -95.424 Base-Backbone interact. energy: 0.133 local terms energy: -135.257746 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: 3.451 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: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -870.157972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.157972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.157972 (E_RNA) where: Base-Base interactions energy: -615.683 where: short stacking energy: -257.102 Base-Backbone interact. energy: -0.171 local terms energy: -254.304333 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -74.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -811.034245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.034245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.034245 (E_RNA) where: Base-Base interactions energy: -565.777 where: short stacking energy: -251.886 Base-Backbone interact. energy: -0.046 local terms energy: -245.211034 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -67.168 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: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -777.909233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.909233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.909233 (E_RNA) where: Base-Base interactions energy: -529.323 where: short stacking energy: -236.368 Base-Backbone interact. energy: -0.863 local terms energy: -247.723390 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -55.485 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -63.398 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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -756.920187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.920187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.920187 (E_RNA) where: Base-Base interactions energy: -521.380 where: short stacking energy: -235.766 Base-Backbone interact. energy: -1.169 local terms energy: -234.371642 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -58.195 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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -706.052608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.052608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.052608 (E_RNA) where: Base-Base interactions energy: -504.003 where: short stacking energy: -224.355 Base-Backbone interact. energy: 3.200 local terms energy: -205.249417 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -47.298 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: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -673.623705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.623705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.623705 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -213.757 Base-Backbone interact. energy: -1.173 local terms energy: -226.646885 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -56.915 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: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -552.949726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.949726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.949726 (E_RNA) where: Base-Base interactions energy: -366.178 where: short stacking energy: -163.832 Base-Backbone interact. energy: -2.437 local terms energy: -184.335136 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -35.447 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: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -467.674141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.674141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.674141 (E_RNA) where: Base-Base interactions energy: -285.886 where: short stacking energy: -135.772 Base-Backbone interact. energy: -1.069 local terms energy: -180.718980 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -33.104 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: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -376.977598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.977598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.977598 (E_RNA) where: Base-Base interactions energy: -227.596 where: short stacking energy: -113.798 Base-Backbone interact. energy: -0.900 local terms energy: -148.481496 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -13.540 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: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -231.569846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.569846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.569846 (E_RNA) where: Base-Base interactions energy: -77.681 where: short stacking energy: -57.826 Base-Backbone interact. energy: 1.118 local terms energy: -155.007440 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: 1.558 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: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -890.453089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.453089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.453089 (E_RNA) where: Base-Base interactions energy: -621.596 where: short stacking energy: -258.155 Base-Backbone interact. energy: -2.524 local terms energy: -266.332510 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -60.859 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -73.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -820.866477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.866477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.866477 (E_RNA) where: Base-Base interactions energy: -570.587 where: short stacking energy: -246.966 Base-Backbone interact. energy: -0.011 local terms energy: -250.268611 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -66.027 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: 174 Temperature: 1.000000 Total energy: -767.015598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.015598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.015598 (E_RNA) where: Base-Base interactions energy: -527.998 where: short stacking energy: -228.008 Base-Backbone interact. energy: -0.724 local terms energy: -238.293860 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -65.445 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: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -736.118688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.118688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.118688 (E_RNA) where: Base-Base interactions energy: -507.103 where: short stacking energy: -222.992 Base-Backbone interact. energy: -1.032 local terms energy: -227.982887 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -59.626 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: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -703.689276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.689276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.689276 (E_RNA) where: Base-Base interactions energy: -490.892 where: short stacking energy: -218.155 Base-Backbone interact. energy: 1.081 local terms energy: -213.878658 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -56.990 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: 174 Temperature: 1.150000 Total energy: -684.494716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.494716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.494716 (E_RNA) where: Base-Base interactions energy: -448.810 where: short stacking energy: -205.279 Base-Backbone interact. energy: -0.728 local terms energy: -234.956636 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -52.986 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: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -565.889533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.889533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.889533 (E_RNA) where: Base-Base interactions energy: -353.731 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.944 local terms energy: -211.214569 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -35.239 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: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -508.769318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.769318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.769318 (E_RNA) where: Base-Base interactions energy: -310.376 where: short stacking energy: -170.576 Base-Backbone interact. energy: -1.510 local terms energy: -196.883568 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -36.949 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: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -372.381147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.381147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.381147 (E_RNA) where: Base-Base interactions energy: -233.266 where: short stacking energy: -101.675 Base-Backbone interact. energy: 0.395 local terms energy: -139.510247 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -5.615 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: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -208.511052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.511052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.511052 (E_RNA) where: Base-Base interactions energy: -88.257 where: short stacking energy: -77.151 Base-Backbone interact. energy: -1.613 local terms energy: -118.641125 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -2.110 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: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -896.071633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.071633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.071633 (E_RNA) where: Base-Base interactions energy: -630.725 where: short stacking energy: -263.490 Base-Backbone interact. energy: 0.005 local terms energy: -265.351063 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -75.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -835.419264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.419264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.419264 (E_RNA) where: Base-Base interactions energy: -573.187 where: short stacking energy: -253.786 Base-Backbone interact. energy: -0.126 local terms energy: -262.106270 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -79.605 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: 175 Temperature: 1.000000 Total energy: -777.321917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.321917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.321917 (E_RNA) where: Base-Base interactions energy: -524.698 where: short stacking energy: -235.413 Base-Backbone interact. energy: -0.144 local terms energy: -252.479430 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -63.551 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -744.705528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.705528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.705528 (E_RNA) where: Base-Base interactions energy: -503.369 where: short stacking energy: -222.882 Base-Backbone interact. energy: -1.256 local terms energy: -240.081064 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -65.514 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: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -725.880694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.880694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.880694 (E_RNA) where: Base-Base interactions energy: -500.374 where: short stacking energy: -208.128 Base-Backbone interact. energy: -1.303 local terms energy: -224.204421 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -55.103 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: 175 Temperature: 1.150000 Total energy: -672.514342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.514342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.514342 (E_RNA) where: Base-Base interactions energy: -459.204 where: short stacking energy: -204.958 Base-Backbone interact. energy: -2.359 local terms energy: -210.951934 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -59.614 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: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -563.222173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.222173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.222173 (E_RNA) where: Base-Base interactions energy: -365.839 where: short stacking energy: -166.718 Base-Backbone interact. energy: -1.863 local terms energy: -195.519542 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -39.735 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: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -470.295648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.295648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.295648 (E_RNA) where: Base-Base interactions energy: -320.563 where: short stacking energy: -147.159 Base-Backbone interact. energy: 2.071 local terms energy: -151.804114 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -12.520 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -365.902124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.902124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.902124 (E_RNA) where: Base-Base interactions energy: -194.148 where: short stacking energy: -96.377 Base-Backbone interact. energy: -1.659 local terms energy: -170.094859 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -50.694 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -5.262 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: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -215.166416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.166416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.166416 (E_RNA) where: Base-Base interactions energy: -77.506 where: short stacking energy: -46.084 Base-Backbone interact. energy: -1.498 local terms energy: -136.162760 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: 11.672 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: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -894.544799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.544799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.544799 (E_RNA) where: Base-Base interactions energy: -636.274 where: short stacking energy: -256.524 Base-Backbone interact. energy: -0.456 local terms energy: -257.815147 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -69.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -822.697995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.697995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.697995 (E_RNA) where: Base-Base interactions energy: -560.568 where: short stacking energy: -242.794 Base-Backbone interact. energy: 0.496 local terms energy: -262.625827 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -72.760 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: 176 Temperature: 1.000000 Total energy: -787.023931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.023931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.023931 (E_RNA) where: Base-Base interactions energy: -548.253 where: short stacking energy: -234.243 Base-Backbone interact. energy: -0.981 local terms energy: -237.789902 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -49.748 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -56.228 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: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -771.015086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.015086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.015086 (E_RNA) where: Base-Base interactions energy: -520.943 where: short stacking energy: -229.481 Base-Backbone interact. energy: -0.860 local terms energy: -249.212107 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -66.650 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: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -721.117023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.117023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.117023 (E_RNA) where: Base-Base interactions energy: -486.991 where: short stacking energy: -221.518 Base-Backbone interact. energy: -0.719 local terms energy: -233.407479 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -62.531 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: 176 Temperature: 1.150000 Total energy: -621.267704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.267704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.267704 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -178.827 Base-Backbone interact. energy: 5.211 local terms energy: -203.728412 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -45.839 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: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -597.181320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.181320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.181320 (E_RNA) where: Base-Base interactions energy: -410.456 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.885 local terms energy: -185.840271 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -39.489 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: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -449.193274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.193274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.193274 (E_RNA) where: Base-Base interactions energy: -283.566 where: short stacking energy: -129.028 Base-Backbone interact. energy: -0.175 local terms energy: -165.452298 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -21.177 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: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -369.002743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.002743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.002743 (E_RNA) where: Base-Base interactions energy: -203.164 where: short stacking energy: -128.778 Base-Backbone interact. energy: 3.426 local terms energy: -169.264928 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -53.027 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -27.770 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: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -242.036603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.036603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.036603 (E_RNA) where: Base-Base interactions energy: -106.977 where: short stacking energy: -75.474 Base-Backbone interact. energy: -0.491 local terms energy: -134.569096 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -36.749 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -4.422 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: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -893.446278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.446278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.446278 (E_RNA) where: Base-Base interactions energy: -641.427 where: short stacking energy: -260.088 Base-Backbone interact. energy: -2.526 local terms energy: -249.493139 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -73.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -815.165677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.165677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.165677 (E_RNA) where: Base-Base interactions energy: -562.057 where: short stacking energy: -249.713 Base-Backbone interact. energy: -0.254 local terms energy: -252.854601 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -69.511 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: 177 Temperature: 1.000000 Total energy: -767.461884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.461884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.461884 (E_RNA) where: Base-Base interactions energy: -523.259 where: short stacking energy: -229.861 Base-Backbone interact. energy: -0.756 local terms energy: -243.446739 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -61.402 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -728.422215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.422215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.422215 (E_RNA) where: Base-Base interactions energy: -478.821 where: short stacking energy: -220.316 Base-Backbone interact. energy: -1.483 local terms energy: -248.117290 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -60.536 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: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -750.459526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.459526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.459526 (E_RNA) where: Base-Base interactions energy: -511.999 where: short stacking energy: -245.223 Base-Backbone interact. energy: 1.125 local terms energy: -239.585692 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -66.777 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: 177 Temperature: 1.150000 Total energy: -630.117932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.117932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.117932 (E_RNA) where: Base-Base interactions energy: -424.256 where: short stacking energy: -188.133 Base-Backbone interact. energy: 0.235 local terms energy: -206.096805 where: bonds (distance) C4'-P energy: -34.949 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -48.203 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: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -605.382946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.382946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.382946 (E_RNA) where: Base-Base interactions energy: -411.999 where: short stacking energy: -179.397 Base-Backbone interact. energy: -1.159 local terms energy: -192.224227 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -39.510 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: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -387.872870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.872870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.872870 (E_RNA) where: Base-Base interactions energy: -228.905 where: short stacking energy: -128.443 Base-Backbone interact. energy: 0.104 local terms energy: -159.072217 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -18.307 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: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -406.848964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.848964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.848964 (E_RNA) where: Base-Base interactions energy: -261.213 where: short stacking energy: -126.432 Base-Backbone interact. energy: 0.009 local terms energy: -145.644614 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -12.694 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: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -217.310865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.310865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.310865 (E_RNA) where: Base-Base interactions energy: -91.720 where: short stacking energy: -65.137 Base-Backbone interact. energy: -0.217 local terms energy: -125.374211 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: 8.095 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: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -878.155860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.155860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.155860 (E_RNA) where: Base-Base interactions energy: -614.767 where: short stacking energy: -258.443 Base-Backbone interact. energy: -0.938 local terms energy: -262.450967 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -57.670 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -69.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -825.744423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.744423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.744423 (E_RNA) where: Base-Base interactions energy: -561.322 where: short stacking energy: -248.256 Base-Backbone interact. energy: -0.144 local terms energy: -264.278641 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -40.228 tors. eta vs tors. theta energy: -72.642 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: 178 Temperature: 1.000000 Total energy: -772.965655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.965655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.965655 (E_RNA) where: Base-Base interactions energy: -536.857 where: short stacking energy: -232.507 Base-Backbone interact. energy: -1.653 local terms energy: -234.455431 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -65.841 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: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -764.956473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.956473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.956473 (E_RNA) where: Base-Base interactions energy: -517.648 where: short stacking energy: -234.068 Base-Backbone interact. energy: -0.040 local terms energy: -247.269229 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -71.444 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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -728.150246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.150246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.150246 (E_RNA) where: Base-Base interactions energy: -491.819 where: short stacking energy: -221.090 Base-Backbone interact. energy: -1.029 local terms energy: -235.302023 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -61.373 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: 178 Temperature: 1.150000 Total energy: -655.788334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.788334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.788334 (E_RNA) where: Base-Base interactions energy: -449.951 where: short stacking energy: -182.744 Base-Backbone interact. energy: 1.442 local terms energy: -207.278457 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -46.678 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: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -606.138869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.138869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.138869 (E_RNA) where: Base-Base interactions energy: -404.736 where: short stacking energy: -169.677 Base-Backbone interact. energy: -1.170 local terms energy: -200.232649 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -52.761 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: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -387.707997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.707997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.707997 (E_RNA) where: Base-Base interactions energy: -221.182 where: short stacking energy: -111.538 Base-Backbone interact. energy: -1.585 local terms energy: -164.941018 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -12.869 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: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -399.397427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.397427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.397427 (E_RNA) where: Base-Base interactions energy: -261.568 where: short stacking energy: -113.848 Base-Backbone interact. energy: 0.644 local terms energy: -138.473460 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -2.598 tors. eta vs tors. theta energy: -17.104 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: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -237.529118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.529118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.529118 (E_RNA) where: Base-Base interactions energy: -86.304 where: short stacking energy: -68.099 Base-Backbone interact. energy: -1.393 local terms energy: -149.831524 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -2.422 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: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -874.096142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.096142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.096142 (E_RNA) where: Base-Base interactions energy: -623.964 where: short stacking energy: -259.194 Base-Backbone interact. energy: -1.644 local terms energy: -248.487609 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -75.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -812.843805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.843805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.843805 (E_RNA) where: Base-Base interactions energy: -547.813 where: short stacking energy: -248.948 Base-Backbone interact. energy: -0.330 local terms energy: -264.701113 where: bonds (distance) C4'-P energy: -57.031 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -68.353 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: 179 Temperature: 1.000000 Total energy: -733.745367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.745367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.745367 (E_RNA) where: Base-Base interactions energy: -500.316 where: short stacking energy: -198.368 Base-Backbone interact. energy: -1.192 local terms energy: -232.237716 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -54.930 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: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -756.073383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.073383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.073383 (E_RNA) where: Base-Base interactions energy: -509.963 where: short stacking energy: -249.066 Base-Backbone interact. energy: -0.687 local terms energy: -245.423634 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -70.850 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: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -729.978454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.978454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.978454 (E_RNA) where: Base-Base interactions energy: -487.327 where: short stacking energy: -238.308 Base-Backbone interact. energy: -0.699 local terms energy: -241.951947 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -64.788 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: 179 Temperature: 1.150000 Total energy: -702.349156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.349156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.349156 (E_RNA) where: Base-Base interactions energy: -490.253 where: short stacking energy: -221.132 Base-Backbone interact. energy: -1.277 local terms energy: -210.819723 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -56.548 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: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -596.061314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.061314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061314 (E_RNA) where: Base-Base interactions energy: -376.768 where: short stacking energy: -186.733 Base-Backbone interact. energy: -0.786 local terms energy: -218.506871 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -44.290 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: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -463.602832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.602832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.602832 (E_RNA) where: Base-Base interactions energy: -282.027 where: short stacking energy: -130.457 Base-Backbone interact. energy: 0.460 local terms energy: -182.035914 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -20.535 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: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -381.034293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.034293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.034293 (E_RNA) where: Base-Base interactions energy: -224.690 where: short stacking energy: -114.082 Base-Backbone interact. energy: -0.382 local terms energy: -155.962805 where: bonds (distance) C4'-P energy: -38.619 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -15.348 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: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -200.185355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.185355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.185355 (E_RNA) where: Base-Base interactions energy: -60.948 where: short stacking energy: -59.936 Base-Backbone interact. energy: 0.692 local terms energy: -139.929484 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: 0.421 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: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -893.837603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.837603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.837603 (E_RNA) where: Base-Base interactions energy: -629.196 where: short stacking energy: -237.874 Base-Backbone interact. energy: -1.411 local terms energy: -263.230428 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -69.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -812.850245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.850245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.850245 (E_RNA) where: Base-Base interactions energy: -553.104 where: short stacking energy: -242.344 Base-Backbone interact. energy: -0.157 local terms energy: -259.589742 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -69.738 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: 180 Temperature: 1.000000 Total energy: -768.115047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.115047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.115047 (E_RNA) where: Base-Base interactions energy: -524.372 where: short stacking energy: -214.693 Base-Backbone interact. energy: -0.721 local terms energy: -243.022189 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -59.209 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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -726.395426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.395426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.395426 (E_RNA) where: Base-Base interactions energy: -490.342 where: short stacking energy: -220.656 Base-Backbone interact. energy: -1.917 local terms energy: -234.136931 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -62.222 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: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -724.517378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.517378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.517378 (E_RNA) where: Base-Base interactions energy: -481.230 where: short stacking energy: -208.487 Base-Backbone interact. energy: -0.384 local terms energy: -242.903615 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -56.518 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: 180 Temperature: 1.150000 Total energy: -701.906685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.906685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.906685 (E_RNA) where: Base-Base interactions energy: -487.445 where: short stacking energy: -205.141 Base-Backbone interact. energy: 2.974 local terms energy: -217.435953 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -55.841 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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -583.203924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.203924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.203924 (E_RNA) where: Base-Base interactions energy: -383.365 where: short stacking energy: -165.802 Base-Backbone interact. energy: -1.387 local terms energy: -198.451836 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -47.594 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -37.834 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: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -453.677464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.677464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.677464 (E_RNA) where: Base-Base interactions energy: -298.599 where: short stacking energy: -131.714 Base-Backbone interact. energy: -0.804 local terms energy: -154.274900 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -15.450 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: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -373.503513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.503513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.503513 (E_RNA) where: Base-Base interactions energy: -221.948 where: short stacking energy: -127.221 Base-Backbone interact. energy: 4.159 local terms energy: -155.714543 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -26.485 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: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -239.503834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.503834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.503834 (E_RNA) where: Base-Base interactions energy: -100.092 where: short stacking energy: -84.879 Base-Backbone interact. energy: 0.195 local terms energy: -139.606257 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -0.426 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: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -879.327211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.327211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.327211 (E_RNA) where: Base-Base interactions energy: -624.546 where: short stacking energy: -255.363 Base-Backbone interact. energy: -0.779 local terms energy: -254.002845 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -73.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -786.641450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.641450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.641450 (E_RNA) where: Base-Base interactions energy: -535.652 where: short stacking energy: -226.026 Base-Backbone interact. energy: -0.679 local terms energy: -250.310071 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -57.409 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: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -811.832145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.832145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.832145 (E_RNA) where: Base-Base interactions energy: -539.976 where: short stacking energy: -252.301 Base-Backbone interact. energy: -0.172 local terms energy: -271.684037 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -76.395 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: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -750.689419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.689419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.689419 (E_RNA) where: Base-Base interactions energy: -522.650 where: short stacking energy: -226.761 Base-Backbone interact. energy: -0.477 local terms energy: -227.563017 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -49.533 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -66.860 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -720.727637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.727637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.727637 (E_RNA) where: Base-Base interactions energy: -489.039 where: short stacking energy: -223.776 Base-Backbone interact. energy: -1.086 local terms energy: -230.602698 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -65.402 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: 181 Temperature: 1.150000 Total energy: -698.894296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.894296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.894296 (E_RNA) where: Base-Base interactions energy: -478.671 where: short stacking energy: -206.623 Base-Backbone interact. energy: -1.917 local terms energy: -218.307040 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -51.928 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: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -512.226946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.226946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.226946 (E_RNA) where: Base-Base interactions energy: -355.105 where: short stacking energy: -154.094 Base-Backbone interact. energy: -2.912 local terms energy: -154.209793 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -3.302 tors. eta vs tors. theta energy: -32.411 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: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -473.764544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.764544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.764544 (E_RNA) where: Base-Base interactions energy: -309.310 where: short stacking energy: -126.912 Base-Backbone interact. energy: 4.498 local terms energy: -168.952951 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -13.481 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: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -392.860593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.860593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.860593 (E_RNA) where: Base-Base interactions energy: -228.830 where: short stacking energy: -119.875 Base-Backbone interact. energy: -0.678 local terms energy: -163.353393 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -25.328 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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -221.666670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.666670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.666670 (E_RNA) where: Base-Base interactions energy: -81.299 where: short stacking energy: -74.389 Base-Backbone interact. energy: -1.468 local terms energy: -138.899827 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -1.091 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: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -898.213082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.213082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.213082 (E_RNA) where: Base-Base interactions energy: -637.234 where: short stacking energy: -268.380 Base-Backbone interact. energy: 0.533 local terms energy: -261.512510 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -73.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -806.196704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.196704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.196704 (E_RNA) where: Base-Base interactions energy: -537.600 where: short stacking energy: -231.601 Base-Backbone interact. energy: -0.727 local terms energy: -267.869092 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -45.416 tors. eta vs tors. theta energy: -62.205 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: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -806.191291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.191291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.191291 (E_RNA) where: Base-Base interactions energy: -551.001 where: short stacking energy: -246.580 Base-Backbone interact. energy: -0.451 local terms energy: -254.739144 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -68.839 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: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -776.430419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.430419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.430419 (E_RNA) where: Base-Base interactions energy: -535.739 where: short stacking energy: -227.101 Base-Backbone interact. energy: -0.225 local terms energy: -240.466798 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -73.588 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: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -702.640182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.640182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.640182 (E_RNA) where: Base-Base interactions energy: -479.781 where: short stacking energy: -218.814 Base-Backbone interact. energy: -0.557 local terms energy: -222.302479 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -64.929 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: 182 Temperature: 1.150000 Total energy: -670.053817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.053817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.053817 (E_RNA) where: Base-Base interactions energy: -461.333 where: short stacking energy: -197.694 Base-Backbone interact. energy: -0.482 local terms energy: -208.239191 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -59.076 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: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -600.272249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.272249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.272249 (E_RNA) where: Base-Base interactions energy: -383.890 where: short stacking energy: -173.494 Base-Backbone interact. energy: 1.335 local terms energy: -217.716982 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -45.082 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: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -481.669197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.669197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.669197 (E_RNA) where: Base-Base interactions energy: -301.162 where: short stacking energy: -144.417 Base-Backbone interact. energy: 0.053 local terms energy: -180.560001 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -35.993 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: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -408.785440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.785440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.785440 (E_RNA) where: Base-Base interactions energy: -246.199 where: short stacking energy: -124.564 Base-Backbone interact. energy: 3.761 local terms energy: -166.347765 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -16.854 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: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -216.312104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.312104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.312104 (E_RNA) where: Base-Base interactions energy: -79.005 where: short stacking energy: -71.615 Base-Backbone interact. energy: -2.246 local terms energy: -135.061017 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: 3.034 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: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -893.228480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.228480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.228480 (E_RNA) where: Base-Base interactions energy: -628.260 where: short stacking energy: -259.863 Base-Backbone interact. energy: 2.016 local terms energy: -266.983930 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -77.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -808.996539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.996539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.996539 (E_RNA) where: Base-Base interactions energy: -551.534 where: short stacking energy: -242.263 Base-Backbone interact. energy: 0.443 local terms energy: -257.906246 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -57.421 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -67.284 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: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -808.391521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.391521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.391521 (E_RNA) where: Base-Base interactions energy: -558.787 where: short stacking energy: -240.027 Base-Backbone interact. energy: 0.766 local terms energy: -250.370170 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -75.283 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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -771.601113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.601113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.601113 (E_RNA) where: Base-Base interactions energy: -528.578 where: short stacking energy: -235.042 Base-Backbone interact. energy: -0.828 local terms energy: -242.195006 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -72.559 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: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -726.135039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.135039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.135039 (E_RNA) where: Base-Base interactions energy: -477.503 where: short stacking energy: -217.714 Base-Backbone interact. energy: 0.825 local terms energy: -249.457055 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -60.926 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: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -632.370271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.370271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.370271 (E_RNA) where: Base-Base interactions energy: -408.857 where: short stacking energy: -206.432 Base-Backbone interact. energy: -0.430 local terms energy: -223.084105 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -54.490 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: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -627.998316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.998316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.998316 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -189.677 Base-Backbone interact. energy: -1.061 local terms energy: -205.408261 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -53.121 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: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -472.401007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.401007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.401007 (E_RNA) where: Base-Base interactions energy: -302.024 where: short stacking energy: -139.816 Base-Backbone interact. energy: -1.509 local terms energy: -168.868442 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -19.093 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: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -446.863087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.863087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.863087 (E_RNA) where: Base-Base interactions energy: -270.137 where: short stacking energy: -133.111 Base-Backbone interact. energy: 0.191 local terms energy: -176.917109 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -31.016 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: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -215.469733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.469733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.469733 (E_RNA) where: Base-Base interactions energy: -88.167 where: short stacking energy: -67.498 Base-Backbone interact. energy: 0.084 local terms energy: -127.386302 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: 9.477 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: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -887.973573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.973573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.973573 (E_RNA) where: Base-Base interactions energy: -622.709 where: short stacking energy: -256.261 Base-Backbone interact. energy: 2.654 local terms energy: -267.918587 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -60.296 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -77.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -802.214525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.214525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.214525 (E_RNA) where: Base-Base interactions energy: -537.350 where: short stacking energy: -242.419 Base-Backbone interact. energy: -3.830 local terms energy: -261.034233 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -70.071 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: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -775.987517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.987517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.987517 (E_RNA) where: Base-Base interactions energy: -534.828 where: short stacking energy: -231.824 Base-Backbone interact. energy: -0.683 local terms energy: -240.476054 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -65.339 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: 184 Temperature: 1.050000 Total energy: -789.788154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.788154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.788154 (E_RNA) where: Base-Base interactions energy: -548.927 where: short stacking energy: -245.671 Base-Backbone interact. energy: -0.344 local terms energy: -240.517632 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -52.247 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -76.462 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: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -713.452501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.452501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.452501 (E_RNA) where: Base-Base interactions energy: -476.137 where: short stacking energy: -220.384 Base-Backbone interact. energy: -1.730 local terms energy: -235.586284 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -64.224 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: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -631.779006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.779006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.779006 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -194.932 Base-Backbone interact. energy: -0.277 local terms energy: -213.073253 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -50.699 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -585.974879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.974879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.974879 (E_RNA) where: Base-Base interactions energy: -382.272 where: short stacking energy: -159.669 Base-Backbone interact. energy: -2.538 local terms energy: -201.165400 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -35.833 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: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -450.158786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.158786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.158786 (E_RNA) where: Base-Base interactions energy: -278.525 where: short stacking energy: -127.353 Base-Backbone interact. energy: -0.375 local terms energy: -171.258266 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -19.138 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: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -441.405391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.405391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.405391 (E_RNA) where: Base-Base interactions energy: -279.083 where: short stacking energy: -141.410 Base-Backbone interact. energy: 0.052 local terms energy: -162.374467 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -24.636 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: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -252.242074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.242074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.242074 (E_RNA) where: Base-Base interactions energy: -120.815 where: short stacking energy: -69.645 Base-Backbone interact. energy: 0.308 local terms energy: -131.735900 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: 6.737 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: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -891.104600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.104600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.104600 (E_RNA) where: Base-Base interactions energy: -642.915 where: short stacking energy: -245.975 Base-Backbone interact. energy: 0.655 local terms energy: -248.845136 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -70.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -807.559016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.559016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.559016 (E_RNA) where: Base-Base interactions energy: -546.046 where: short stacking energy: -237.935 Base-Backbone interact. energy: -0.650 local terms energy: -260.863001 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -73.785 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: 185 Temperature: 1.000000 Total energy: -784.531574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.531574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.531574 (E_RNA) where: Base-Base interactions energy: -547.539 where: short stacking energy: -237.729 Base-Backbone interact. energy: -1.172 local terms energy: -235.821314 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -68.463 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: 185 Temperature: 1.050000 Total energy: -796.128735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.128735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.128735 (E_RNA) where: Base-Base interactions energy: -526.329 where: short stacking energy: -241.006 Base-Backbone interact. energy: 1.304 local terms energy: -271.103891 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -75.772 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: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -697.351226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.351226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.351226 (E_RNA) where: Base-Base interactions energy: -471.409 where: short stacking energy: -221.611 Base-Backbone interact. energy: -0.925 local terms energy: -225.016620 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -63.275 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: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -598.184391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.184391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.184391 (E_RNA) where: Base-Base interactions energy: -383.451 where: short stacking energy: -195.728 Base-Backbone interact. energy: 0.283 local terms energy: -215.016478 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -53.573 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -54.070 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: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -614.628021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.628021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.628021 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -184.891 Base-Backbone interact. energy: -1.129 local terms energy: -181.864590 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -49.184 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: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -476.458837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.458837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.458837 (E_RNA) where: Base-Base interactions energy: -301.409 where: short stacking energy: -142.531 Base-Backbone interact. energy: 0.228 local terms energy: -175.278085 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -28.648 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: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -417.599044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.599044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.599044 (E_RNA) where: Base-Base interactions energy: -254.077 where: short stacking energy: -127.567 Base-Backbone interact. energy: 2.813 local terms energy: -166.335199 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -10.892 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: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -303.925698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.925698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.925698 (E_RNA) where: Base-Base interactions energy: -160.234 where: short stacking energy: -84.170 Base-Backbone interact. energy: 0.068 local terms energy: -143.760099 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -8.533 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: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -893.924145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.924145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.924145 (E_RNA) where: Base-Base interactions energy: -629.634 where: short stacking energy: -251.988 Base-Backbone interact. energy: -3.590 local terms energy: -260.700101 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -75.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -804.551986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.551986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.551986 (E_RNA) where: Base-Base interactions energy: -551.838 where: short stacking energy: -242.836 Base-Backbone interact. energy: -0.129 local terms energy: -252.584909 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -40.102 tors. eta vs tors. theta energy: -71.859 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: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -809.974129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.974129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.974129 (E_RNA) where: Base-Base interactions energy: -556.593 where: short stacking energy: -240.536 Base-Backbone interact. energy: -0.284 local terms energy: -253.096986 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -71.559 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: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -763.420300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.420300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.420300 (E_RNA) where: Base-Base interactions energy: -529.204 where: short stacking energy: -219.375 Base-Backbone interact. energy: -1.628 local terms energy: -232.588099 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -60.055 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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -701.153796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.153796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.153796 (E_RNA) where: Base-Base interactions energy: -485.728 where: short stacking energy: -210.638 Base-Backbone interact. energy: -1.136 local terms energy: -214.288944 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -61.745 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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -611.691921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.691921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.691921 (E_RNA) where: Base-Base interactions energy: -412.013 where: short stacking energy: -175.742 Base-Backbone interact. energy: -1.624 local terms energy: -198.055584 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -39.194 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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -633.612882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.612882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.612882 (E_RNA) where: Base-Base interactions energy: -439.330 where: short stacking energy: -206.345 Base-Backbone interact. energy: -1.003 local terms energy: -193.280038 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -51.627 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: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -492.047229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.047229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.047229 (E_RNA) where: Base-Base interactions energy: -297.268 where: short stacking energy: -143.223 Base-Backbone interact. energy: 0.274 local terms energy: -195.053391 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -30.013 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: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -429.083241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.083241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.083241 (E_RNA) where: Base-Base interactions energy: -249.380 where: short stacking energy: -117.435 Base-Backbone interact. energy: -1.278 local terms energy: -178.425356 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -17.876 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: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -328.806086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.806086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.806086 (E_RNA) where: Base-Base interactions energy: -188.605 where: short stacking energy: -103.617 Base-Backbone interact. energy: 2.154 local terms energy: -142.354723 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -14.894 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: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -886.803254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.803254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.803254 (E_RNA) where: Base-Base interactions energy: -631.131 where: short stacking energy: -255.483 Base-Backbone interact. energy: -1.828 local terms energy: -253.844839 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -73.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -809.380659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.380659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.380659 (E_RNA) where: Base-Base interactions energy: -552.739 where: short stacking energy: -246.668 Base-Backbone interact. energy: -0.611 local terms energy: -256.030569 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -69.791 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: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -809.804836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.804836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.804836 (E_RNA) where: Base-Base interactions energy: -540.757 where: short stacking energy: -246.993 Base-Backbone interact. energy: 0.740 local terms energy: -269.788007 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -76.923 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: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -788.858518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.858518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.858518 (E_RNA) where: Base-Base interactions energy: -544.884 where: short stacking energy: -255.869 Base-Backbone interact. energy: -0.737 local terms energy: -243.237777 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -68.826 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: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -723.842539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.842539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.842539 (E_RNA) where: Base-Base interactions energy: -492.125 where: short stacking energy: -207.634 Base-Backbone interact. energy: -0.252 local terms energy: -231.465938 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -60.924 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: 187 Temperature: 1.150000 Total energy: -633.310514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.310514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.310514 (E_RNA) where: Base-Base interactions energy: -419.336 where: short stacking energy: -185.957 Base-Backbone interact. energy: -0.586 local terms energy: -213.388734 where: bonds (distance) C4'-P energy: -52.651 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -47.801 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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -609.760796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.760796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.760796 (E_RNA) where: Base-Base interactions energy: -401.042 where: short stacking energy: -190.404 Base-Backbone interact. energy: 1.248 local terms energy: -209.966336 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -58.199 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: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -491.939085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.939085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.939085 (E_RNA) where: Base-Base interactions energy: -316.466 where: short stacking energy: -140.212 Base-Backbone interact. energy: -1.175 local terms energy: -174.297598 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -24.206 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: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -430.206561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.206561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.206561 (E_RNA) where: Base-Base interactions energy: -265.004 where: short stacking energy: -134.664 Base-Backbone interact. energy: -0.091 local terms energy: -165.111777 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -24.487 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: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -342.630961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.630961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.630961 (E_RNA) where: Base-Base interactions energy: -185.730 where: short stacking energy: -89.909 Base-Backbone interact. energy: 0.266 local terms energy: -157.166906 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -8.356 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: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -892.759886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.759886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.759886 (E_RNA) where: Base-Base interactions energy: -624.931 where: short stacking energy: -257.791 Base-Backbone interact. energy: -1.976 local terms energy: -265.852633 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -75.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -813.156843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.156843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.156843 (E_RNA) where: Base-Base interactions energy: -566.752 where: short stacking energy: -251.511 Base-Backbone interact. energy: -0.347 local terms energy: -246.057543 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -73.701 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: 188 Temperature: 1.000000 Total energy: -768.099834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.099834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.099834 (E_RNA) where: Base-Base interactions energy: -520.760 where: short stacking energy: -223.746 Base-Backbone interact. energy: -0.247 local terms energy: -247.093256 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -57.461 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: 188 Temperature: 1.050000 Total energy: -804.649706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.649706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.649706 (E_RNA) where: Base-Base interactions energy: -556.788 where: short stacking energy: -253.621 Base-Backbone interact. energy: -0.197 local terms energy: -247.664254 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -58.414 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -68.010 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: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -712.931466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.931466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.931466 (E_RNA) where: Base-Base interactions energy: -482.627 where: short stacking energy: -204.875 Base-Backbone interact. energy: -0.094 local terms energy: -230.210854 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -58.051 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: 188 Temperature: 1.150000 Total energy: -661.585435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.585435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.585435 (E_RNA) where: Base-Base interactions energy: -453.530 where: short stacking energy: -189.271 Base-Backbone interact. energy: 0.453 local terms energy: -208.509055 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -49.127 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: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -611.595389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.595389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.595389 (E_RNA) where: Base-Base interactions energy: -416.333 where: short stacking energy: -186.408 Base-Backbone interact. energy: -0.165 local terms energy: -195.097566 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -45.334 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: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -494.567639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.567639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.567639 (E_RNA) where: Base-Base interactions energy: -307.832 where: short stacking energy: -138.208 Base-Backbone interact. energy: -0.110 local terms energy: -186.626101 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -26.125 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: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -401.680923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.680923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.680923 (E_RNA) where: Base-Base interactions energy: -244.338 where: short stacking energy: -113.548 Base-Backbone interact. energy: -0.777 local terms energy: -156.565080 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -7.652 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: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -317.772935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.772935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.772935 (E_RNA) where: Base-Base interactions energy: -172.282 where: short stacking energy: -103.929 Base-Backbone interact. energy: 2.541 local terms energy: -148.032213 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -9.362 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: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -880.801616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.801616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.801616 (E_RNA) where: Base-Base interactions energy: -631.419 where: short stacking energy: -258.884 Base-Backbone interact. energy: -2.375 local terms energy: -247.007943 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -69.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -802.079962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.079962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.079962 (E_RNA) where: Base-Base interactions energy: -543.436 where: short stacking energy: -237.812 Base-Backbone interact. energy: -0.671 local terms energy: -257.972716 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -68.939 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: 189 Temperature: 1.000000 Total energy: -774.227524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.227524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.227524 (E_RNA) where: Base-Base interactions energy: -540.287 where: short stacking energy: -227.480 Base-Backbone interact. energy: -1.157 local terms energy: -232.783541 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -65.848 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: 189 Temperature: 1.050000 Total energy: -795.717230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.717230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.717230 (E_RNA) where: Base-Base interactions energy: -544.853 where: short stacking energy: -248.341 Base-Backbone interact. energy: -0.696 local terms energy: -250.168831 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -69.828 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: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -719.297233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.297233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.297233 (E_RNA) where: Base-Base interactions energy: -484.738 where: short stacking energy: -211.662 Base-Backbone interact. energy: -0.690 local terms energy: -233.869183 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -60.893 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: 189 Temperature: 1.150000 Total energy: -653.784558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.784558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.784558 (E_RNA) where: Base-Base interactions energy: -428.445 where: short stacking energy: -180.745 Base-Backbone interact. energy: -0.202 local terms energy: -225.137538 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -42.457 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: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -570.212871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.212871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.212871 (E_RNA) where: Base-Base interactions energy: -368.876 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.383 local terms energy: -200.953930 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -40.747 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: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -468.019596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.019596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.019596 (E_RNA) where: Base-Base interactions energy: -279.758 where: short stacking energy: -138.578 Base-Backbone interact. energy: 0.373 local terms energy: -188.634571 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -29.987 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: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -406.519695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.519695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.519695 (E_RNA) where: Base-Base interactions energy: -234.401 where: short stacking energy: -120.427 Base-Backbone interact. energy: -1.523 local terms energy: -170.595855 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -17.854 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: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -336.401894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.401894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.401894 (E_RNA) where: Base-Base interactions energy: -192.556 where: short stacking energy: -76.654 Base-Backbone interact. energy: 2.262 local terms energy: -146.108230 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -1.925 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: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -900.822725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.822725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.822725 (E_RNA) where: Base-Base interactions energy: -633.252 where: short stacking energy: -265.566 Base-Backbone interact. energy: -2.142 local terms energy: -265.428630 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -57.000 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -79.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -805.885028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.885028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.885028 (E_RNA) where: Base-Base interactions energy: -554.273 where: short stacking energy: -265.919 Base-Backbone interact. energy: -0.325 local terms energy: -251.286724 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -74.781 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: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -813.468605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.468605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.468605 (E_RNA) where: Base-Base interactions energy: -552.621 where: short stacking energy: -242.717 Base-Backbone interact. energy: -1.406 local terms energy: -259.441438 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -71.284 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: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -765.407488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.407488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.407488 (E_RNA) where: Base-Base interactions energy: -526.272 where: short stacking energy: -223.827 Base-Backbone interact. energy: -0.750 local terms energy: -238.384771 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -723.063824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.063824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.063824 (E_RNA) where: Base-Base interactions energy: -489.152 where: short stacking energy: -209.648 Base-Backbone interact. energy: -1.758 local terms energy: -232.153999 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -66.194 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: 190 Temperature: 1.150000 Total energy: -647.169998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.169998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.169998 (E_RNA) where: Base-Base interactions energy: -436.127 where: short stacking energy: -177.297 Base-Backbone interact. energy: -0.480 local terms energy: -210.562305 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -48.259 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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -589.998792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.998792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.998792 (E_RNA) where: Base-Base interactions energy: -380.603 where: short stacking energy: -169.526 Base-Backbone interact. energy: -2.000 local terms energy: -207.396562 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -46.559 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: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -480.354223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.354223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.354223 (E_RNA) where: Base-Base interactions energy: -301.862 where: short stacking energy: -136.755 Base-Backbone interact. energy: -0.226 local terms energy: -178.266098 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -24.203 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: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -407.274840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.274840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.274840 (E_RNA) where: Base-Base interactions energy: -233.295 where: short stacking energy: -117.589 Base-Backbone interact. energy: -1.315 local terms energy: -172.664036 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -19.407 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: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -320.455229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.455229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.455229 (E_RNA) where: Base-Base interactions energy: -173.095 where: short stacking energy: -104.942 Base-Backbone interact. energy: -0.577 local terms energy: -146.783462 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -14.969 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: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -895.391627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.391627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.391627 (E_RNA) where: Base-Base interactions energy: -628.162 where: short stacking energy: -251.970 Base-Backbone interact. energy: -0.776 local terms energy: -266.453868 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -77.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -839.732552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.732552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.732552 (E_RNA) where: Base-Base interactions energy: -568.485 where: short stacking energy: -250.048 Base-Backbone interact. energy: -0.586 local terms energy: -270.661131 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -59.285 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -71.906 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: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -797.074641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.074641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.074641 (E_RNA) where: Base-Base interactions energy: -541.334 where: short stacking energy: -236.003 Base-Backbone interact. energy: -1.813 local terms energy: -253.927904 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -68.429 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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -767.286777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.286777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.286777 (E_RNA) where: Base-Base interactions energy: -532.802 where: short stacking energy: -232.699 Base-Backbone interact. energy: -1.136 local terms energy: -233.348572 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -63.522 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: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -725.882704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.882704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.882704 (E_RNA) where: Base-Base interactions energy: -493.476 where: short stacking energy: -229.646 Base-Backbone interact. energy: -0.893 local terms energy: -231.513183 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -63.864 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: 191 Temperature: 1.150000 Total energy: -646.318060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.318060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.318060 (E_RNA) where: Base-Base interactions energy: -441.963 where: short stacking energy: -190.490 Base-Backbone interact. energy: -3.298 local terms energy: -201.057345 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -49.400 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: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -578.777846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.777846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.777846 (E_RNA) where: Base-Base interactions energy: -386.862 where: short stacking energy: -182.525 Base-Backbone interact. energy: -0.110 local terms energy: -191.806108 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -46.498 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: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -491.611762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.611762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.611762 (E_RNA) where: Base-Base interactions energy: -310.911 where: short stacking energy: -147.523 Base-Backbone interact. energy: 1.041 local terms energy: -181.741832 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -27.155 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: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -465.293465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.293465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.293465 (E_RNA) where: Base-Base interactions energy: -285.371 where: short stacking energy: -136.983 Base-Backbone interact. energy: -1.320 local terms energy: -178.602769 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -28.619 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: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -339.555207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.555207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.555207 (E_RNA) where: Base-Base interactions energy: -181.915 where: short stacking energy: -102.618 Base-Backbone interact. energy: -0.724 local terms energy: -156.915536 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -27.298 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: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -902.943873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.943873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.943873 (E_RNA) where: Base-Base interactions energy: -633.260 where: short stacking energy: -257.073 Base-Backbone interact. energy: -1.391 local terms energy: -268.293445 where: bonds (distance) C4'-P energy: -52.870 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -80.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -817.915291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.915291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.915291 (E_RNA) where: Base-Base interactions energy: -558.729 where: short stacking energy: -258.044 Base-Backbone interact. energy: 0.958 local terms energy: -260.144176 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -75.907 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: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -798.253154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.253154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.253154 (E_RNA) where: Base-Base interactions energy: -557.269 where: short stacking energy: -245.421 Base-Backbone interact. energy: -0.495 local terms energy: -240.488858 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -68.770 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: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -759.705512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.705512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.705512 (E_RNA) where: Base-Base interactions energy: -523.866 where: short stacking energy: -230.344 Base-Backbone interact. energy: 0.055 local terms energy: -235.895385 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -67.384 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: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -743.307318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.307318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.307318 (E_RNA) where: Base-Base interactions energy: -499.506 where: short stacking energy: -224.540 Base-Backbone interact. energy: -1.444 local terms energy: -242.356684 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -66.005 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: 192 Temperature: 1.150000 Total energy: -653.055136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.055136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.055136 (E_RNA) where: Base-Base interactions energy: -442.000 where: short stacking energy: -214.414 Base-Backbone interact. energy: 0.580 local terms energy: -211.635187 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -58.741 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: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -575.681137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.681137 (E_RNA) where: Base-Base interactions energy: -379.709 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.115 local terms energy: -195.857231 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -49.960 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: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -494.666559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.666559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.666559 (E_RNA) where: Base-Base interactions energy: -326.489 where: short stacking energy: -156.619 Base-Backbone interact. energy: -0.886 local terms energy: -167.291207 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -26.994 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: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -429.423000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.423000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.423000 (E_RNA) where: Base-Base interactions energy: -245.557 where: short stacking energy: -125.979 Base-Backbone interact. energy: 2.881 local terms energy: -186.747358 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -23.699 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: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -318.904081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.904081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.904081 (E_RNA) where: Base-Base interactions energy: -189.405 where: short stacking energy: -91.434 Base-Backbone interact. energy: 0.221 local terms energy: -129.719946 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -1.884 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: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -894.523999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.523999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.523999 (E_RNA) where: Base-Base interactions energy: -616.847 where: short stacking energy: -254.296 Base-Backbone interact. energy: -0.957 local terms energy: -276.720669 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -54.192 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -76.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -823.081410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.081410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.081410 (E_RNA) where: Base-Base interactions energy: -551.814 where: short stacking energy: -253.078 Base-Backbone interact. energy: -0.450 local terms energy: -270.817899 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -59.146 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -72.118 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: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -792.123929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.123929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.123929 (E_RNA) where: Base-Base interactions energy: -531.739 where: short stacking energy: -230.944 Base-Backbone interact. energy: -0.271 local terms energy: -260.113721 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -40.982 tors. eta vs tors. theta energy: -75.032 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: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -772.476890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.476890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.476890 (E_RNA) where: Base-Base interactions energy: -529.789 where: short stacking energy: -233.116 Base-Backbone interact. energy: -0.926 local terms energy: -241.762004 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -66.107 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: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -733.796305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.796305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.796305 (E_RNA) where: Base-Base interactions energy: -494.905 where: short stacking energy: -219.903 Base-Backbone interact. energy: -0.257 local terms energy: -238.633995 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -59.613 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: 193 Temperature: 1.150000 Total energy: -661.717711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.717711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.717711 (E_RNA) where: Base-Base interactions energy: -445.286 where: short stacking energy: -200.419 Base-Backbone interact. energy: -0.648 local terms energy: -215.783598 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -52.803 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: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -588.320194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.320194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.320194 (E_RNA) where: Base-Base interactions energy: -373.176 where: short stacking energy: -173.876 Base-Backbone interact. energy: -0.732 local terms energy: -214.411762 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -48.045 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: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -482.888215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.888215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.888215 (E_RNA) where: Base-Base interactions energy: -308.852 where: short stacking energy: -138.095 Base-Backbone interact. energy: -0.044 local terms energy: -173.992615 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -29.316 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: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -390.699843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.699843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.699843 (E_RNA) where: Base-Base interactions energy: -223.270 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.799 local terms energy: -166.630792 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -18.446 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: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -349.093984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.093984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.093984 (E_RNA) where: Base-Base interactions energy: -199.364 where: short stacking energy: -111.925 Base-Backbone interact. energy: -1.987 local terms energy: -147.743236 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -11.854 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: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -887.043692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.043692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.043692 (E_RNA) where: Base-Base interactions energy: -629.655 where: short stacking energy: -264.956 Base-Backbone interact. energy: -1.945 local terms energy: -255.443690 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -56.203 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -75.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -831.885569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.885569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.885569 (E_RNA) where: Base-Base interactions energy: -559.708 where: short stacking energy: -249.863 Base-Backbone interact. energy: -0.508 local terms energy: -271.669622 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -55.060 flat angles P-C4'-P energy: -42.571 tors. eta vs tors. theta energy: -78.212 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: 194 Temperature: 1.000000 Total energy: -804.565402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.565402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.565402 (E_RNA) where: Base-Base interactions energy: -546.632 where: short stacking energy: -238.623 Base-Backbone interact. energy: -0.696 local terms energy: -257.236699 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -54.902 flat angles C4'-P-C4' energy: -57.029 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -70.268 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: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -788.057637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.057637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.057637 (E_RNA) where: Base-Base interactions energy: -532.493 where: short stacking energy: -220.848 Base-Backbone interact. energy: -0.518 local terms energy: -255.046305 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -60.113 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -67.269 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: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -760.918599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.918599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.918599 (E_RNA) where: Base-Base interactions energy: -511.866 where: short stacking energy: -238.609 Base-Backbone interact. energy: -1.495 local terms energy: -247.558142 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -78.122 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: 194 Temperature: 1.150000 Total energy: -681.524704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.524704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.524704 (E_RNA) where: Base-Base interactions energy: -446.900 where: short stacking energy: -197.814 Base-Backbone interact. energy: -0.125 local terms energy: -234.500159 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -57.090 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: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -589.200335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.200335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.200335 (E_RNA) where: Base-Base interactions energy: -387.073 where: short stacking energy: -191.073 Base-Backbone interact. energy: -0.397 local terms energy: -201.730322 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -41.362 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: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -471.070041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.070041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.070041 (E_RNA) where: Base-Base interactions energy: -292.195 where: short stacking energy: -151.363 Base-Backbone interact. energy: -2.023 local terms energy: -176.852406 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -30.170 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: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -390.093813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.093813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.093813 (E_RNA) where: Base-Base interactions energy: -226.471 where: short stacking energy: -115.663 Base-Backbone interact. energy: -0.532 local terms energy: -163.091240 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -21.964 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: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -322.985820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.985820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.985820 (E_RNA) where: Base-Base interactions energy: -187.717 where: short stacking energy: -96.497 Base-Backbone interact. energy: 3.700 local terms energy: -138.968654 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -13.547 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: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -886.168021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.168021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.168021 (E_RNA) where: Base-Base interactions energy: -620.174 where: short stacking energy: -263.895 Base-Backbone interact. energy: -1.147 local terms energy: -264.846577 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -80.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -829.716295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.716295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.716295 (E_RNA) where: Base-Base interactions energy: -573.348 where: short stacking energy: -239.421 Base-Backbone interact. energy: -0.830 local terms energy: -255.537909 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -76.590 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: 195 Temperature: 1.000000 Total energy: -782.295527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.295527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.295527 (E_RNA) where: Base-Base interactions energy: -534.969 where: short stacking energy: -228.495 Base-Backbone interact. energy: 0.068 local terms energy: -247.394770 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -64.117 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: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -741.829889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.829889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.829889 (E_RNA) where: Base-Base interactions energy: -505.282 where: short stacking energy: -226.274 Base-Backbone interact. energy: -0.785 local terms energy: -235.763152 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -67.926 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: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -738.586716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.586716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.586716 (E_RNA) where: Base-Base interactions energy: -509.104 where: short stacking energy: -220.860 Base-Backbone interact. energy: -0.358 local terms energy: -229.125180 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -64.626 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: 195 Temperature: 1.150000 Total energy: -668.993466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.993466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.993466 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -198.055 Base-Backbone interact. energy: -1.912 local terms energy: -229.385724 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -57.078 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: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -581.094594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.094594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.094594 (E_RNA) where: Base-Base interactions energy: -378.449 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.993 local terms energy: -201.652411 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -49.194 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: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -506.057818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.057818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.057818 (E_RNA) where: Base-Base interactions energy: -314.410 where: short stacking energy: -144.331 Base-Backbone interact. energy: -1.027 local terms energy: -190.621130 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -26.374 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: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -384.853811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.853811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.853811 (E_RNA) where: Base-Base interactions energy: -218.407 where: short stacking energy: -106.508 Base-Backbone interact. energy: -0.900 local terms energy: -165.546559 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -20.125 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: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -290.229243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.229243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.229243 (E_RNA) where: Base-Base interactions energy: -141.040 where: short stacking energy: -84.034 Base-Backbone interact. energy: 0.020 local terms energy: -149.209893 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -0.587 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: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -872.327712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.327712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.327712 (E_RNA) where: Base-Base interactions energy: -627.117 where: short stacking energy: -265.645 Base-Backbone interact. energy: -1.520 local terms energy: -243.690416 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -68.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -807.220762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.220762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.220762 (E_RNA) where: Base-Base interactions energy: -539.137 where: short stacking energy: -236.379 Base-Backbone interact. energy: -0.638 local terms energy: -267.445812 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -73.408 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: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -745.044446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.044446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.044446 (E_RNA) where: Base-Base interactions energy: -516.817 where: short stacking energy: -229.116 Base-Backbone interact. energy: 0.782 local terms energy: -229.009485 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -60.867 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: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -753.534484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.534484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.534484 (E_RNA) where: Base-Base interactions energy: -506.073 where: short stacking energy: -224.239 Base-Backbone interact. energy: -0.988 local terms energy: -246.473656 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -59.571 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: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -737.881569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.881569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.881569 (E_RNA) where: Base-Base interactions energy: -493.199 where: short stacking energy: -215.504 Base-Backbone interact. energy: -0.180 local terms energy: -244.501959 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -64.247 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: 196 Temperature: 1.150000 Total energy: -651.084668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.084668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.084668 (E_RNA) where: Base-Base interactions energy: -440.609 where: short stacking energy: -184.558 Base-Backbone interact. energy: -0.151 local terms energy: -210.324792 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -49.128 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: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -606.774887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.774887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.774887 (E_RNA) where: Base-Base interactions energy: -396.540 where: short stacking energy: -183.206 Base-Backbone interact. energy: -1.198 local terms energy: -209.037022 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -55.627 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: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -488.741382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.741382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.741382 (E_RNA) where: Base-Base interactions energy: -312.683 where: short stacking energy: -150.304 Base-Backbone interact. energy: -2.356 local terms energy: -173.702791 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -27.517 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: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -426.571135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.571135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.571135 (E_RNA) where: Base-Base interactions energy: -254.139 where: short stacking energy: -135.966 Base-Backbone interact. energy: -0.942 local terms energy: -171.490706 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -26.421 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: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -288.502217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.502217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.502217 (E_RNA) where: Base-Base interactions energy: -142.484 where: short stacking energy: -81.150 Base-Backbone interact. energy: -0.520 local terms energy: -145.498382 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: 1.611 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: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -888.551637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.551637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.551637 (E_RNA) where: Base-Base interactions energy: -630.302 where: short stacking energy: -258.999 Base-Backbone interact. energy: 0.086 local terms energy: -258.336398 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -76.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -813.322688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.322688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.322688 (E_RNA) where: Base-Base interactions energy: -554.236 where: short stacking energy: -237.684 Base-Backbone interact. energy: -0.098 local terms energy: -258.988612 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -76.851 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: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -739.653949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.653949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.653949 (E_RNA) where: Base-Base interactions energy: -499.560 where: short stacking energy: -219.410 Base-Backbone interact. energy: -1.397 local terms energy: -238.696816 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -60.820 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: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -752.134112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.134112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.134112 (E_RNA) where: Base-Base interactions energy: -505.414 where: short stacking energy: -226.835 Base-Backbone interact. energy: -0.845 local terms energy: -245.874455 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -41.788 tors. eta vs tors. theta energy: -69.416 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: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -742.895169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.895169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.895169 (E_RNA) where: Base-Base interactions energy: -498.366 where: short stacking energy: -219.908 Base-Backbone interact. energy: -0.408 local terms energy: -244.120554 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -62.061 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: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -631.250439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.250439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.250439 (E_RNA) where: Base-Base interactions energy: -421.860 where: short stacking energy: -182.534 Base-Backbone interact. energy: -1.769 local terms energy: -207.621605 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -48.005 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: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -607.616407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.616407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.616407 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -179.939 Base-Backbone interact. energy: -0.877 local terms energy: -188.787617 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -45.764 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: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -436.092092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.092092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.092092 (E_RNA) where: Base-Base interactions energy: -262.769 where: short stacking energy: -125.722 Base-Backbone interact. energy: 0.973 local terms energy: -174.295428 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -22.891 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: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -485.192472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.192472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.192472 (E_RNA) where: Base-Base interactions energy: -311.316 where: short stacking energy: -143.353 Base-Backbone interact. energy: 1.043 local terms energy: -174.918931 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -24.517 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: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -294.904337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.904337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.904337 (E_RNA) where: Base-Base interactions energy: -155.337 where: short stacking energy: -87.637 Base-Backbone interact. energy: -1.760 local terms energy: -137.806997 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -10.051 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: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -873.883318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.883318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.883318 (E_RNA) where: Base-Base interactions energy: -614.043 where: short stacking energy: -239.748 Base-Backbone interact. energy: -0.749 local terms energy: -259.091489 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -65.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -812.300850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.300850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.300850 (E_RNA) where: Base-Base interactions energy: -560.586 where: short stacking energy: -249.423 Base-Backbone interact. energy: 1.008 local terms energy: -252.722531 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -72.263 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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -765.152255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.152255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.152255 (E_RNA) where: Base-Base interactions energy: -511.178 where: short stacking energy: -220.907 Base-Backbone interact. energy: 0.094 local terms energy: -254.067824 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -75.865 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: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -753.424769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.424769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.424769 (E_RNA) where: Base-Base interactions energy: -506.879 where: short stacking energy: -236.441 Base-Backbone interact. energy: -0.642 local terms energy: -245.904190 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -37.138 tors. eta vs tors. theta energy: -75.990 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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -747.984296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.984296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.984296 (E_RNA) where: Base-Base interactions energy: -502.711 where: short stacking energy: -225.832 Base-Backbone interact. energy: -0.573 local terms energy: -244.699962 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -54.576 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -65.467 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: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -655.401791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.401791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.401791 (E_RNA) where: Base-Base interactions energy: -434.833 where: short stacking energy: -212.888 Base-Backbone interact. energy: 0.649 local terms energy: -221.217737 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -56.971 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: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -629.668782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.668782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.668782 (E_RNA) where: Base-Base interactions energy: -423.002 where: short stacking energy: -170.849 Base-Backbone interact. energy: -1.335 local terms energy: -205.331307 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -48.597 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: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -466.596611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.596611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.596611 (E_RNA) where: Base-Base interactions energy: -280.772 where: short stacking energy: -131.891 Base-Backbone interact. energy: -2.143 local terms energy: -183.682450 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -35.376 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: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -500.141116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.141116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.141116 (E_RNA) where: Base-Base interactions energy: -318.408 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.415 local terms energy: -181.317658 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -37.986 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: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -295.196403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.196403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.196403 (E_RNA) where: Base-Base interactions energy: -152.286 where: short stacking energy: -96.070 Base-Backbone interact. energy: 0.115 local terms energy: -143.025914 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -4.645 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: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -892.710001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.710001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.710001 (E_RNA) where: Base-Base interactions energy: -605.183 where: short stacking energy: -257.908 Base-Backbone interact. energy: -1.125 local terms energy: -286.401727 where: bonds (distance) C4'-P energy: -51.686 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -78.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -815.255202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.255202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.255202 (E_RNA) where: Base-Base interactions energy: -557.779 where: short stacking energy: -248.204 Base-Backbone interact. energy: -0.318 local terms energy: -257.157862 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -74.662 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: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -793.199524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.199524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.199524 (E_RNA) where: Base-Base interactions energy: -528.266 where: short stacking energy: -234.278 Base-Backbone interact. energy: 0.121 local terms energy: -265.054786 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -74.902 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: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -740.550884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.550884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.550884 (E_RNA) where: Base-Base interactions energy: -508.314 where: short stacking energy: -240.439 Base-Backbone interact. energy: -0.232 local terms energy: -232.005216 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -70.946 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: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -711.066958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.066958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.066958 (E_RNA) where: Base-Base interactions energy: -486.112 where: short stacking energy: -207.333 Base-Backbone interact. energy: -0.292 local terms energy: -224.663236 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -55.493 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: 199 Temperature: 1.150000 Total energy: -658.945660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.945660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.945660 (E_RNA) where: Base-Base interactions energy: -442.890 where: short stacking energy: -190.438 Base-Backbone interact. energy: -0.371 local terms energy: -215.684150 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -48.350 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: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -631.131872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.131872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.131872 (E_RNA) where: Base-Base interactions energy: -416.857 where: short stacking energy: -182.754 Base-Backbone interact. energy: -1.408 local terms energy: -212.867405 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -51.625 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: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -481.592473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.592473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.592473 (E_RNA) where: Base-Base interactions energy: -283.580 where: short stacking energy: -140.608 Base-Backbone interact. energy: -0.943 local terms energy: -197.069823 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -36.908 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: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -464.269267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.269267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.269267 (E_RNA) where: Base-Base interactions energy: -280.583 where: short stacking energy: -125.449 Base-Backbone interact. energy: 0.589 local terms energy: -184.275433 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -25.802 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: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -316.497075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.497075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.497075 (E_RNA) where: Base-Base interactions energy: -170.071 where: short stacking energy: -85.153 Base-Backbone interact. energy: 0.553 local terms energy: -146.979594 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -11.782 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: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -835.034982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.034982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.034982 (E_RNA) where: Base-Base interactions energy: -576.275 where: short stacking energy: -258.261 Base-Backbone interact. energy: -0.852 local terms energy: -257.907835 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -76.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -889.873945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.873945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.873945 (E_RNA) where: Base-Base interactions energy: -626.026 where: short stacking energy: -250.610 Base-Backbone interact. energy: 0.340 local terms energy: -264.188159 where: bonds (distance) C4'-P energy: -52.623 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -76.143 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: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -782.235053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.235053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.235053 (E_RNA) where: Base-Base interactions energy: -525.647 where: short stacking energy: -235.539 Base-Backbone interact. energy: 1.679 local terms energy: -258.266900 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -73.953 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: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -749.107814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.107814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.107814 (E_RNA) where: Base-Base interactions energy: -499.935 where: short stacking energy: -241.112 Base-Backbone interact. energy: -1.395 local terms energy: -247.777336 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -65.334 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: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -721.218532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.218532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.218532 (E_RNA) where: Base-Base interactions energy: -492.886 where: short stacking energy: -209.573 Base-Backbone interact. energy: -1.073 local terms energy: -227.259595 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -51.274 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: 200 Temperature: 1.150000 Total energy: -634.693467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.693467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.693467 (E_RNA) where: Base-Base interactions energy: -430.035 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.987 local terms energy: -203.671479 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -39.404 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: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -498.331985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.331985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.331985 (E_RNA) where: Base-Base interactions energy: -322.056 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.849 local terms energy: -175.427329 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -37.854 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: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -561.668825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.668825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.668825 (E_RNA) where: Base-Base interactions energy: -366.306 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.483 local terms energy: -194.880089 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -41.040 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: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -452.233390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.233390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.233390 (E_RNA) where: Base-Base interactions energy: -279.840 where: short stacking energy: -126.410 Base-Backbone interact. energy: -0.327 local terms energy: -172.066418 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -29.675 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: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -244.850086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.850086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.850086 (E_RNA) where: Base-Base interactions energy: -100.284 where: short stacking energy: -75.056 Base-Backbone interact. energy: -1.065 local terms energy: -143.501589 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -36.127 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: 1.480 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: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -843.660241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.660241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.660241 (E_RNA) where: Base-Base interactions energy: -568.330 where: short stacking energy: -258.156 Base-Backbone interact. energy: -1.552 local terms energy: -273.778342 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -80.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -870.467502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.467502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.467502 (E_RNA) where: Base-Base interactions energy: -610.330 where: short stacking energy: -251.585 Base-Backbone interact. energy: -1.090 local terms energy: -259.048139 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -73.007 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: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -745.905610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.905610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.905610 (E_RNA) where: Base-Base interactions energy: -509.080 where: short stacking energy: -231.796 Base-Backbone interact. energy: -1.084 local terms energy: -235.741316 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -66.849 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: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -740.744583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.744583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.744583 (E_RNA) where: Base-Base interactions energy: -502.867 where: short stacking energy: -242.144 Base-Backbone interact. energy: -0.140 local terms energy: -237.736769 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -57.619 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: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -750.700620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.700620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.700620 (E_RNA) where: Base-Base interactions energy: -530.158 where: short stacking energy: -233.346 Base-Backbone interact. energy: -0.563 local terms energy: -219.979447 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -60.987 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: 201 Temperature: 1.150000 Total energy: -647.037167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.037167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.037167 (E_RNA) where: Base-Base interactions energy: -447.534 where: short stacking energy: -189.832 Base-Backbone interact. energy: 1.385 local terms energy: -200.888228 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -49.995 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: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -495.837024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.837024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.837024 (E_RNA) where: Base-Base interactions energy: -307.232 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.609 local terms energy: -187.995811 where: bonds (distance) C4'-P energy: -46.404 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -22.822 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: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -571.401356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.401356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.401356 (E_RNA) where: Base-Base interactions energy: -367.173 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.478 local terms energy: -203.750216 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -41.894 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: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -389.339283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.339283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.339283 (E_RNA) where: Base-Base interactions energy: -231.106 where: short stacking energy: -119.742 Base-Backbone interact. energy: -1.364 local terms energy: -156.869286 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -8.581 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: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -221.600668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.600668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.600668 (E_RNA) where: Base-Base interactions energy: -85.070 where: short stacking energy: -59.049 Base-Backbone interact. energy: -0.363 local terms energy: -136.167508 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -38.777 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: 5.868 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: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -887.036672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.036672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.036672 (E_RNA) where: Base-Base interactions energy: -621.420 where: short stacking energy: -252.869 Base-Backbone interact. energy: -0.789 local terms energy: -264.827446 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -76.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -821.942926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.942926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.942926 (E_RNA) where: Base-Base interactions energy: -550.204 where: short stacking energy: -257.642 Base-Backbone interact. energy: -1.575 local terms energy: -270.163673 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -77.513 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -771.622466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.622466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.622466 (E_RNA) where: Base-Base interactions energy: -512.739 where: short stacking energy: -224.147 Base-Backbone interact. energy: -0.482 local terms energy: -258.401059 where: bonds (distance) C4'-P energy: -50.421 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -69.747 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: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -703.716636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.716636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.716636 (E_RNA) where: Base-Base interactions energy: -465.304 where: short stacking energy: -207.399 Base-Backbone interact. energy: -1.360 local terms energy: -237.052157 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -56.066 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: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -716.798722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.798722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.798722 (E_RNA) where: Base-Base interactions energy: -495.577 where: short stacking energy: -220.643 Base-Backbone interact. energy: -1.164 local terms energy: -220.057167 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -56.781 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: 202 Temperature: 1.150000 Total energy: -668.641010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.641010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.641010 (E_RNA) where: Base-Base interactions energy: -451.317 where: short stacking energy: -175.907 Base-Backbone interact. energy: -1.337 local terms energy: -215.987112 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -46.832 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: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -585.951113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.951113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.951113 (E_RNA) where: Base-Base interactions energy: -378.164 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.803 local terms energy: -206.983923 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -38.601 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: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -476.394218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.394218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.394218 (E_RNA) where: Base-Base interactions energy: -286.393 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.710 local terms energy: -189.291209 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -32.642 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: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -336.790225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.790225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.790225 (E_RNA) where: Base-Base interactions energy: -189.342 where: short stacking energy: -95.146 Base-Backbone interact. energy: 1.280 local terms energy: -148.727498 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -20.086 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: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -203.531782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.531782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.531782 (E_RNA) where: Base-Base interactions energy: -84.407 where: short stacking energy: -71.618 Base-Backbone interact. energy: 1.251 local terms energy: -120.375793 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: 12.405 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: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -882.613850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.613850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.613850 (E_RNA) where: Base-Base interactions energy: -626.640 where: short stacking energy: -253.362 Base-Backbone interact. energy: -1.155 local terms energy: -254.819068 where: bonds (distance) C4'-P energy: -55.203 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -72.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -809.447255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.447255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.447255 (E_RNA) where: Base-Base interactions energy: -555.563 where: short stacking energy: -255.829 Base-Backbone interact. energy: -0.812 local terms energy: -253.072557 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -70.851 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: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -789.213842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.213842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.213842 (E_RNA) where: Base-Base interactions energy: -539.213 where: short stacking energy: -245.585 Base-Backbone interact. energy: -0.040 local terms energy: -249.960383 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -71.890 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: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -702.256652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.256652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.256652 (E_RNA) where: Base-Base interactions energy: -464.910 where: short stacking energy: -227.736 Base-Backbone interact. energy: 0.157 local terms energy: -237.503184 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -67.997 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: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -714.463616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.463616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.463616 (E_RNA) where: Base-Base interactions energy: -479.809 where: short stacking energy: -210.790 Base-Backbone interact. energy: 0.279 local terms energy: -234.932703 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -56.946 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: 203 Temperature: 1.150000 Total energy: -667.867522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.867522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.867522 (E_RNA) where: Base-Base interactions energy: -461.564 where: short stacking energy: -181.551 Base-Backbone interact. energy: -0.677 local terms energy: -205.626726 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -43.462 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: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -602.963595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.963595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.963595 (E_RNA) where: Base-Base interactions energy: -410.273 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.702 local terms energy: -191.989025 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -38.430 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: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -533.387630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.387630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.387630 (E_RNA) where: Base-Base interactions energy: -326.550 where: short stacking energy: -158.243 Base-Backbone interact. energy: -1.816 local terms energy: -205.021621 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -39.006 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: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -332.844409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.844409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.844409 (E_RNA) where: Base-Base interactions energy: -196.802 where: short stacking energy: -95.106 Base-Backbone interact. energy: -0.925 local terms energy: -135.117497 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: 1.645 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: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -208.637187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.637187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.637187 (E_RNA) where: Base-Base interactions energy: -69.882 where: short stacking energy: -50.399 Base-Backbone interact. energy: -1.718 local terms energy: -137.036899 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: 10.459 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: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -895.848092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.848092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.848092 (E_RNA) where: Base-Base interactions energy: -617.774 where: short stacking energy: -262.790 Base-Backbone interact. energy: -2.308 local terms energy: -275.766449 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -80.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -817.457129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.457129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.457129 (E_RNA) where: Base-Base interactions energy: -563.001 where: short stacking energy: -252.630 Base-Backbone interact. energy: 0.200 local terms energy: -254.655861 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -72.249 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: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -783.390401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.390401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.390401 (E_RNA) where: Base-Base interactions energy: -526.455 where: short stacking energy: -230.510 Base-Backbone interact. energy: -1.958 local terms energy: -254.977540 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -69.788 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: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -709.436600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.436600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.436600 (E_RNA) where: Base-Base interactions energy: -478.775 where: short stacking energy: -227.894 Base-Backbone interact. energy: -2.092 local terms energy: -228.569680 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -62.513 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: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -709.002113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.002113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.002113 (E_RNA) where: Base-Base interactions energy: -484.226 where: short stacking energy: -192.843 Base-Backbone interact. energy: -2.066 local terms energy: -222.709894 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -49.899 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: 204 Temperature: 1.150000 Total energy: -645.511452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.511452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.511452 (E_RNA) where: Base-Base interactions energy: -447.543 where: short stacking energy: -205.939 Base-Backbone interact. energy: -1.629 local terms energy: -196.338998 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -42.396 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: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -578.407686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.407686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.407686 (E_RNA) where: Base-Base interactions energy: -402.324 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.854 local terms energy: -175.229439 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -39.176 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: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -527.521470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.521470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.521470 (E_RNA) where: Base-Base interactions energy: -337.302 where: short stacking energy: -171.791 Base-Backbone interact. energy: 0.293 local terms energy: -190.512418 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -41.359 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: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -388.678868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.678868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.678868 (E_RNA) where: Base-Base interactions energy: -234.355 where: short stacking energy: -108.097 Base-Backbone interact. energy: 2.683 local terms energy: -157.006283 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -13.236 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: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -208.305018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.305018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.305018 (E_RNA) where: Base-Base interactions energy: -88.902 where: short stacking energy: -67.859 Base-Backbone interact. energy: -1.947 local terms energy: -117.456164 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -0.333 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: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -891.994467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.994467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.994467 (E_RNA) where: Base-Base interactions energy: -637.514 where: short stacking energy: -247.998 Base-Backbone interact. energy: -0.867 local terms energy: -253.613139 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -74.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -796.952935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.952935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.952935 (E_RNA) where: Base-Base interactions energy: -552.646 where: short stacking energy: -227.558 Base-Backbone interact. energy: -0.446 local terms energy: -243.860344 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -65.834 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: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -803.743247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.743247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.743247 (E_RNA) where: Base-Base interactions energy: -544.865 where: short stacking energy: -239.413 Base-Backbone interact. energy: -0.295 local terms energy: -258.582586 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -55.825 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -71.027 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: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -731.688131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.688131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.688131 (E_RNA) where: Base-Base interactions energy: -488.187 where: short stacking energy: -231.429 Base-Backbone interact. energy: -0.851 local terms energy: -242.650741 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -64.805 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: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -709.050332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.050332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.050332 (E_RNA) where: Base-Base interactions energy: -481.839 where: short stacking energy: -210.471 Base-Backbone interact. energy: -0.967 local terms energy: -226.244593 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -57.156 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: 205 Temperature: 1.150000 Total energy: -629.120525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.120525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.120525 (E_RNA) where: Base-Base interactions energy: -418.735 where: short stacking energy: -188.604 Base-Backbone interact. energy: -0.126 local terms energy: -210.259896 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -42.181 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: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -578.289570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.289570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.289570 (E_RNA) where: Base-Base interactions energy: -379.249 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.363 local terms energy: -198.677887 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -43.313 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: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -548.208863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.208863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.208863 (E_RNA) where: Base-Base interactions energy: -349.243 where: short stacking energy: -149.122 Base-Backbone interact. energy: 0.276 local terms energy: -199.242100 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -43.315 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: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -379.287972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.287972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.287972 (E_RNA) where: Base-Base interactions energy: -226.731 where: short stacking energy: -109.301 Base-Backbone interact. energy: -0.574 local terms energy: -151.983243 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -18.524 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: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -264.636385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.636385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.636385 (E_RNA) where: Base-Base interactions energy: -109.851 where: short stacking energy: -87.184 Base-Backbone interact. energy: -1.158 local terms energy: -153.627959 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -14.921 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: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -884.304833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.304833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.304833 (E_RNA) where: Base-Base interactions energy: -619.264 where: short stacking energy: -253.853 Base-Backbone interact. energy: -1.232 local terms energy: -263.808705 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -75.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -804.501631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.501631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.501631 (E_RNA) where: Base-Base interactions energy: -545.311 where: short stacking energy: -220.730 Base-Backbone interact. energy: -0.419 local terms energy: -258.771106 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -46.422 tors. eta vs tors. theta energy: -65.572 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: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -796.776139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.776139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.776139 (E_RNA) where: Base-Base interactions energy: -555.337 where: short stacking energy: -238.986 Base-Backbone interact. energy: -0.880 local terms energy: -240.559362 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -65.039 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: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -718.782048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.782048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.782048 (E_RNA) where: Base-Base interactions energy: -469.703 where: short stacking energy: -207.725 Base-Backbone interact. energy: -1.475 local terms energy: -247.604617 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -63.591 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: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -726.278908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.278908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.278908 (E_RNA) where: Base-Base interactions energy: -492.749 where: short stacking energy: -228.197 Base-Backbone interact. energy: -0.402 local terms energy: -233.127341 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -61.603 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: 206 Temperature: 1.150000 Total energy: -624.913286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.913286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.913286 (E_RNA) where: Base-Base interactions energy: -420.027 where: short stacking energy: -175.897 Base-Backbone interact. energy: -1.205 local terms energy: -203.680951 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -44.959 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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -573.363729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.363729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.363729 (E_RNA) where: Base-Base interactions energy: -378.750 where: short stacking energy: -176.393 Base-Backbone interact. energy: -0.209 local terms energy: -194.405484 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -31.453 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: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -537.759269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.759269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.759269 (E_RNA) where: Base-Base interactions energy: -341.213 where: short stacking energy: -158.600 Base-Backbone interact. energy: -1.805 local terms energy: -194.741121 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -36.785 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: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -332.728445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.728445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.728445 (E_RNA) where: Base-Base interactions energy: -191.061 where: short stacking energy: -123.779 Base-Backbone interact. energy: 0.444 local terms energy: -142.111550 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -17.155 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: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -227.382472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.382472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.382472 (E_RNA) where: Base-Base interactions energy: -80.543 where: short stacking energy: -56.249 Base-Backbone interact. energy: -0.990 local terms energy: -145.848931 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -2.677 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: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -879.256171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.256171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.256171 (E_RNA) where: Base-Base interactions energy: -612.001 where: short stacking energy: -251.134 Base-Backbone interact. energy: 0.070 local terms energy: -267.325853 where: bonds (distance) C4'-P energy: -54.480 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -74.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -815.063271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.063271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.063271 (E_RNA) where: Base-Base interactions energy: -566.423 where: short stacking energy: -242.491 Base-Backbone interact. energy: -0.695 local terms energy: -247.945369 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -71.487 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: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -791.191099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.191099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.191099 (E_RNA) where: Base-Base interactions energy: -538.790 where: short stacking energy: -227.201 Base-Backbone interact. energy: -0.064 local terms energy: -252.337425 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -68.535 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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -722.338509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.338509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.338509 (E_RNA) where: Base-Base interactions energy: -490.619 where: short stacking energy: -214.792 Base-Backbone interact. energy: -1.845 local terms energy: -229.873954 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -58.087 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: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -769.658583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.658583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.658583 (E_RNA) where: Base-Base interactions energy: -538.179 where: short stacking energy: -237.292 Base-Backbone interact. energy: -0.740 local terms energy: -230.739334 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -59.020 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: 207 Temperature: 1.150000 Total energy: -639.435131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.435131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.435131 (E_RNA) where: Base-Base interactions energy: -412.755 where: short stacking energy: -175.313 Base-Backbone interact. energy: -1.291 local terms energy: -225.389217 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -36.565 tors. eta vs tors. theta energy: -54.198 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: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -561.514323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.514323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.514323 (E_RNA) where: Base-Base interactions energy: -364.628 where: short stacking energy: -172.641 Base-Backbone interact. energy: -0.553 local terms energy: -196.332902 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -40.290 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: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -540.674079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.674079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.674079 (E_RNA) where: Base-Base interactions energy: -340.903 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.640 local terms energy: -199.131195 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -44.609 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: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -347.979849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.979849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.979849 (E_RNA) where: Base-Base interactions energy: -191.489 where: short stacking energy: -96.381 Base-Backbone interact. energy: 0.468 local terms energy: -156.958166 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -20.017 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: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -215.582275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.582275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.582275 (E_RNA) where: Base-Base interactions energy: -72.676 where: short stacking energy: -71.661 Base-Backbone interact. energy: -1.093 local terms energy: -141.812960 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: 1.916 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: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -889.959295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.959295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.959295 (E_RNA) where: Base-Base interactions energy: -622.934 where: short stacking energy: -256.840 Base-Backbone interact. energy: 0.269 local terms energy: -267.293484 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -71.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -831.989613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.989613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.989613 (E_RNA) where: Base-Base interactions energy: -573.038 where: short stacking energy: -257.926 Base-Backbone interact. energy: -0.153 local terms energy: -258.797683 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -76.565 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: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -737.556753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.556753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.556753 (E_RNA) where: Base-Base interactions energy: -501.609 where: short stacking energy: -219.647 Base-Backbone interact. energy: -2.930 local terms energy: -233.018431 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -56.804 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: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -779.007150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.007150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.007150 (E_RNA) where: Base-Base interactions energy: -518.100 where: short stacking energy: -239.320 Base-Backbone interact. energy: 0.403 local terms energy: -261.310522 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -63.866 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: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -701.221092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.221092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.221092 (E_RNA) where: Base-Base interactions energy: -488.832 where: short stacking energy: -210.563 Base-Backbone interact. energy: -1.305 local terms energy: -211.083514 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -55.675 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: 208 Temperature: 1.150000 Total energy: -626.135595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.135595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.135595 (E_RNA) where: Base-Base interactions energy: -413.268 where: short stacking energy: -165.746 Base-Backbone interact. energy: 0.498 local terms energy: -213.366226 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -41.067 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: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -538.303011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.303011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.303011 (E_RNA) where: Base-Base interactions energy: -344.703 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.664 local terms energy: -192.936210 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -42.155 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -556.910683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.910683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.910683 (E_RNA) where: Base-Base interactions energy: -347.903 where: short stacking energy: -145.167 Base-Backbone interact. energy: 0.204 local terms energy: -209.212542 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -38.441 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: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -376.328601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.328601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.328601 (E_RNA) where: Base-Base interactions energy: -212.641 where: short stacking energy: -98.813 Base-Backbone interact. energy: -0.507 local terms energy: -163.180331 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -4.706 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: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -215.333478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.333478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.333478 (E_RNA) where: Base-Base interactions energy: -84.095 where: short stacking energy: -73.623 Base-Backbone interact. energy: 3.382 local terms energy: -134.620658 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -0.107 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: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -916.043364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.043364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.043364 (E_RNA) where: Base-Base interactions energy: -638.563 where: short stacking energy: -270.675 Base-Backbone interact. energy: -1.976 local terms energy: -275.504562 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -76.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -828.637566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.637566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.637566 (E_RNA) where: Base-Base interactions energy: -567.693 where: short stacking energy: -260.173 Base-Backbone interact. energy: -0.739 local terms energy: -260.205994 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -77.428 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: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -750.624152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.624152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.624152 (E_RNA) where: Base-Base interactions energy: -505.647 where: short stacking energy: -242.987 Base-Backbone interact. energy: -2.436 local terms energy: -242.540978 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -67.301 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: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -742.838132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.838132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.838132 (E_RNA) where: Base-Base interactions energy: -507.658 where: short stacking energy: -225.973 Base-Backbone interact. energy: -0.973 local terms energy: -234.206659 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -60.778 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: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -755.136681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.136681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.136681 (E_RNA) where: Base-Base interactions energy: -515.340 where: short stacking energy: -217.602 Base-Backbone interact. energy: 0.499 local terms energy: -240.295657 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -60.610 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: 209 Temperature: 1.150000 Total energy: -632.819182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.819182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.819182 (E_RNA) where: Base-Base interactions energy: -435.886 where: short stacking energy: -174.634 Base-Backbone interact. energy: -0.357 local terms energy: -196.576081 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -43.339 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: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -565.370826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.370826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.370826 (E_RNA) where: Base-Base interactions energy: -366.999 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.926 local terms energy: -197.445024 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -38.812 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: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -563.460296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.460296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.460296 (E_RNA) where: Base-Base interactions energy: -372.687 where: short stacking energy: -167.679 Base-Backbone interact. energy: 0.461 local terms energy: -191.234177 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -38.353 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: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -347.117538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.117538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.117538 (E_RNA) where: Base-Base interactions energy: -195.983 where: short stacking energy: -106.975 Base-Backbone interact. energy: -0.474 local terms energy: -150.660492 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -15.473 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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -234.104502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.104502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.104502 (E_RNA) where: Base-Base interactions energy: -102.466 where: short stacking energy: -82.035 Base-Backbone interact. energy: 2.234 local terms energy: -133.872470 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -7.939 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: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -870.183617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.183617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.183617 (E_RNA) where: Base-Base interactions energy: -607.983 where: short stacking energy: -253.933 Base-Backbone interact. energy: -0.263 local terms energy: -261.937919 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -70.599 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: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -836.563588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.563588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.563588 (E_RNA) where: Base-Base interactions energy: -564.321 where: short stacking energy: -246.405 Base-Backbone interact. energy: -0.782 local terms energy: -271.460266 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -42.748 tors. eta vs tors. theta energy: -74.189 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: 210 Temperature: 1.000000 Total energy: -775.609456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.609456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.609456 (E_RNA) where: Base-Base interactions energy: -532.685 where: short stacking energy: -230.218 Base-Backbone interact. energy: -1.525 local terms energy: -241.399104 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -73.511 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: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -739.195255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.195255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.195255 (E_RNA) where: Base-Base interactions energy: -492.810 where: short stacking energy: -229.830 Base-Backbone interact. energy: -0.929 local terms energy: -245.455383 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -61.810 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: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -730.425108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.425108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.425108 (E_RNA) where: Base-Base interactions energy: -504.011 where: short stacking energy: -218.088 Base-Backbone interact. energy: 0.420 local terms energy: -226.833990 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -57.256 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: 210 Temperature: 1.150000 Total energy: -619.300305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.300305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.300305 (E_RNA) where: Base-Base interactions energy: -416.416 where: short stacking energy: -172.418 Base-Backbone interact. energy: -2.337 local terms energy: -200.546899 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -38.707 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -547.576734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.576734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.576734 (E_RNA) where: Base-Base interactions energy: -367.512 where: short stacking energy: -173.741 Base-Backbone interact. energy: 3.123 local terms energy: -183.187842 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -38.926 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -526.229108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.229108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.229108 (E_RNA) where: Base-Base interactions energy: -334.850 where: short stacking energy: -142.823 Base-Backbone interact. energy: -0.740 local terms energy: -190.638913 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -33.116 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: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -324.053368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.053368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.053368 (E_RNA) where: Base-Base interactions energy: -175.063 where: short stacking energy: -91.466 Base-Backbone interact. energy: -0.735 local terms energy: -148.255598 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -47.701 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -13.433 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: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -226.250548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.250548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.250548 (E_RNA) where: Base-Base interactions energy: -91.133 where: short stacking energy: -78.851 Base-Backbone interact. energy: -1.060 local terms energy: -134.057061 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -0.155 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: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -887.959954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.959954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.959954 (E_RNA) where: Base-Base interactions energy: -632.508 where: short stacking energy: -259.128 Base-Backbone interact. energy: -0.296 local terms energy: -255.156138 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -74.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -798.892953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.892953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.892953 (E_RNA) where: Base-Base interactions energy: -545.247 where: short stacking energy: -240.095 Base-Backbone interact. energy: -0.098 local terms energy: -253.547998 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -67.192 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: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -806.210684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.210684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.210684 (E_RNA) where: Base-Base interactions energy: -561.529 where: short stacking energy: -248.131 Base-Backbone interact. energy: -0.325 local terms energy: -244.356574 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -77.029 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: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -729.310225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.310225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.310225 (E_RNA) where: Base-Base interactions energy: -496.487 where: short stacking energy: -219.018 Base-Backbone interact. energy: 0.013 local terms energy: -232.836004 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -60.753 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: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -740.076979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.076979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.076979 (E_RNA) where: Base-Base interactions energy: -503.448 where: short stacking energy: -216.810 Base-Backbone interact. energy: -0.946 local terms energy: -235.683403 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -63.936 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: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -609.836143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.836143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.836143 (E_RNA) where: Base-Base interactions energy: -401.760 where: short stacking energy: -187.171 Base-Backbone interact. energy: 0.940 local terms energy: -209.015804 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -46.929 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: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -578.017250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.017250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.017250 (E_RNA) where: Base-Base interactions energy: -389.057 where: short stacking energy: -147.306 Base-Backbone interact. energy: 0.091 local terms energy: -189.051214 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -29.702 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -541.532252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.532252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.532252 (E_RNA) where: Base-Base interactions energy: -353.472 where: short stacking energy: -175.476 Base-Backbone interact. energy: 0.078 local terms energy: -188.138368 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -30.877 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: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -304.030840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.030840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.030840 (E_RNA) where: Base-Base interactions energy: -149.419 where: short stacking energy: -72.713 Base-Backbone interact. energy: -1.616 local terms energy: -152.995482 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -7.540 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: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -249.650555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.650555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.650555 (E_RNA) where: Base-Base interactions energy: -118.419 where: short stacking energy: -91.031 Base-Backbone interact. energy: -0.498 local terms energy: -130.733573 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: 0.626 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: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -880.947701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.947701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.947701 (E_RNA) where: Base-Base interactions energy: -628.984 where: short stacking energy: -259.377 Base-Backbone interact. energy: -0.700 local terms energy: -251.262728 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -72.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -820.366556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.366556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.366556 (E_RNA) where: Base-Base interactions energy: -560.821 where: short stacking energy: -237.009 Base-Backbone interact. energy: -0.910 local terms energy: -258.635185 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -65.062 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: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -815.694237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.694237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.694237 (E_RNA) where: Base-Base interactions energy: -543.915 where: short stacking energy: -248.998 Base-Backbone interact. energy: -0.435 local terms energy: -271.344829 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -72.153 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: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -738.712272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.712272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.712272 (E_RNA) where: Base-Base interactions energy: -520.718 where: short stacking energy: -234.880 Base-Backbone interact. energy: -1.863 local terms energy: -216.130612 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -56.348 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: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -741.813711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.813711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.813711 (E_RNA) where: Base-Base interactions energy: -513.686 where: short stacking energy: -221.149 Base-Backbone interact. energy: -0.565 local terms energy: -227.563034 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -62.560 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: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -599.317805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.317805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.317805 (E_RNA) where: Base-Base interactions energy: -382.983 where: short stacking energy: -193.980 Base-Backbone interact. energy: -0.933 local terms energy: -215.401872 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -57.720 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: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -583.766798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.766798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.766798 (E_RNA) where: Base-Base interactions energy: -379.843 where: short stacking energy: -179.611 Base-Backbone interact. energy: -0.722 local terms energy: -203.202293 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -52.755 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: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -526.318659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.318659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.318659 (E_RNA) where: Base-Base interactions energy: -345.037 where: short stacking energy: -157.262 Base-Backbone interact. energy: 0.705 local terms energy: -181.986591 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -28.070 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: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -333.025130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.025130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.025130 (E_RNA) where: Base-Base interactions energy: -183.634 where: short stacking energy: -100.335 Base-Backbone interact. energy: -1.739 local terms energy: -147.652002 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -7.132 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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -249.031940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.031940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.031940 (E_RNA) where: Base-Base interactions energy: -95.153 where: short stacking energy: -72.145 Base-Backbone interact. energy: 3.326 local terms energy: -157.205577 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -11.415 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: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -881.437203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.437203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.437203 (E_RNA) where: Base-Base interactions energy: -620.704 where: short stacking energy: -257.117 Base-Backbone interact. energy: -1.314 local terms energy: -259.419209 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -73.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -842.095182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.095182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.095182 (E_RNA) where: Base-Base interactions energy: -576.261 where: short stacking energy: -247.319 Base-Backbone interact. energy: 1.637 local terms energy: -267.470628 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -77.479 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: 213 Temperature: 1.000000 Total energy: -784.144688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.144688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.144688 (E_RNA) where: Base-Base interactions energy: -534.111 where: short stacking energy: -227.963 Base-Backbone interact. energy: -1.166 local terms energy: -248.868295 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -64.011 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: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -763.702218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.702218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.702218 (E_RNA) where: Base-Base interactions energy: -519.831 where: short stacking energy: -237.514 Base-Backbone interact. energy: -0.132 local terms energy: -243.738624 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -62.270 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: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -745.069727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.069727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.069727 (E_RNA) where: Base-Base interactions energy: -500.692 where: short stacking energy: -220.581 Base-Backbone interact. energy: -1.206 local terms energy: -243.171226 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -64.695 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: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -597.683734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.683734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.683734 (E_RNA) where: Base-Base interactions energy: -396.565 where: short stacking energy: -180.085 Base-Backbone interact. energy: -1.174 local terms energy: -199.943874 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -44.861 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: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -577.145570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.145570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.145570 (E_RNA) where: Base-Base interactions energy: -366.383 where: short stacking energy: -172.539 Base-Backbone interact. energy: -1.626 local terms energy: -209.136128 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -44.636 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: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -525.206532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.206532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.206532 (E_RNA) where: Base-Base interactions energy: -346.442 where: short stacking energy: -145.283 Base-Backbone interact. energy: -1.761 local terms energy: -177.002617 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -28.367 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: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -305.849701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.849701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.849701 (E_RNA) where: Base-Base interactions energy: -160.437 where: short stacking energy: -77.964 Base-Backbone interact. energy: 0.315 local terms energy: -145.727285 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -2.290 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: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -209.638653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.638653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.638653 (E_RNA) where: Base-Base interactions energy: -77.411 where: short stacking energy: -54.713 Base-Backbone interact. energy: 0.403 local terms energy: -132.630514 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: 0.851 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: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -881.583742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.583742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.583742 (E_RNA) where: Base-Base interactions energy: -634.286 where: short stacking energy: -258.954 Base-Backbone interact. energy: -0.737 local terms energy: -246.560831 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -53.156 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -72.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -835.923448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.923448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.923448 (E_RNA) where: Base-Base interactions energy: -576.176 where: short stacking energy: -266.318 Base-Backbone interact. energy: 0.115 local terms energy: -259.862511 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -76.306 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: 214 Temperature: 1.000000 Total energy: -791.938370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.938370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.938370 (E_RNA) where: Base-Base interactions energy: -537.084 where: short stacking energy: -238.052 Base-Backbone interact. energy: -0.189 local terms energy: -254.665815 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -60.922 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -68.093 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: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -767.166225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.166225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.166225 (E_RNA) where: Base-Base interactions energy: -542.298 where: short stacking energy: -230.900 Base-Backbone interact. energy: -0.789 local terms energy: -224.079789 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -61.658 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: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -712.564237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.564237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.564237 (E_RNA) where: Base-Base interactions energy: -491.671 where: short stacking energy: -214.303 Base-Backbone interact. energy: 0.567 local terms energy: -221.460044 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -57.251 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: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -610.014508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.014508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.014508 (E_RNA) where: Base-Base interactions energy: -405.619 where: short stacking energy: -183.679 Base-Backbone interact. energy: -0.621 local terms energy: -203.775165 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -41.799 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: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -576.613859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.613859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.613859 (E_RNA) where: Base-Base interactions energy: -367.479 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.752 local terms energy: -208.382914 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -46.453 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: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -491.797548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.797548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.797548 (E_RNA) where: Base-Base interactions energy: -326.732 where: short stacking energy: -151.043 Base-Backbone interact. energy: -1.093 local terms energy: -163.972668 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -22.514 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: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -365.693926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.693926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.693926 (E_RNA) where: Base-Base interactions energy: -197.738 where: short stacking energy: -96.196 Base-Backbone interact. energy: -1.072 local terms energy: -166.884110 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -18.480 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: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -212.092884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.092884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.092884 (E_RNA) where: Base-Base interactions energy: -75.739 where: short stacking energy: -65.205 Base-Backbone interact. energy: 0.136 local terms energy: -136.489511 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -3.852 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: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -887.179333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.179333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.179333 (E_RNA) where: Base-Base interactions energy: -635.038 where: short stacking energy: -260.855 Base-Backbone interact. energy: -1.524 local terms energy: -250.617157 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -67.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -839.708712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.708712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.708712 (E_RNA) where: Base-Base interactions energy: -568.266 where: short stacking energy: -258.706 Base-Backbone interact. energy: -0.359 local terms energy: -271.083777 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -77.309 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: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -774.683735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.683735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.683735 (E_RNA) where: Base-Base interactions energy: -530.350 where: short stacking energy: -225.447 Base-Backbone interact. energy: -1.484 local terms energy: -242.850010 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -67.514 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: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -749.609882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.609882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.609882 (E_RNA) where: Base-Base interactions energy: -513.249 where: short stacking energy: -226.552 Base-Backbone interact. energy: -1.215 local terms energy: -235.145222 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -68.024 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: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -697.505172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.505172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.505172 (E_RNA) where: Base-Base interactions energy: -472.370 where: short stacking energy: -210.225 Base-Backbone interact. energy: -2.164 local terms energy: -222.971481 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -54.277 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: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -632.075711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.075711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.075711 (E_RNA) where: Base-Base interactions energy: -425.525 where: short stacking energy: -186.503 Base-Backbone interact. energy: -1.457 local terms energy: -205.093467 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -52.651 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: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -565.207344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.207344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.207344 (E_RNA) where: Base-Base interactions energy: -373.901 where: short stacking energy: -178.260 Base-Backbone interact. energy: -0.348 local terms energy: -190.957959 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -46.644 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: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -488.536569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.536569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.536569 (E_RNA) where: Base-Base interactions energy: -317.503 where: short stacking energy: -139.931 Base-Backbone interact. energy: 2.010 local terms energy: -173.044045 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -17.752 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: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -333.883410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.883410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.883410 (E_RNA) where: Base-Base interactions energy: -177.610 where: short stacking energy: -102.695 Base-Backbone interact. energy: -0.083 local terms energy: -156.190505 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -15.778 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: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -237.206862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.206862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.206862 (E_RNA) where: Base-Base interactions energy: -107.101 where: short stacking energy: -87.791 Base-Backbone interact. energy: -0.120 local terms energy: -129.985774 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: 3.063 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: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -887.049267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.049267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.049267 (E_RNA) where: Base-Base interactions energy: -634.704 where: short stacking energy: -251.787 Base-Backbone interact. energy: 0.521 local terms energy: -252.865705 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -70.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -823.989909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.989909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.989909 (E_RNA) where: Base-Base interactions energy: -569.806 where: short stacking energy: -243.430 Base-Backbone interact. energy: -0.715 local terms energy: -253.468391 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -69.590 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: 216 Temperature: 1.000000 Total energy: -805.537265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.537265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.537265 (E_RNA) where: Base-Base interactions energy: -558.280 where: short stacking energy: -228.720 Base-Backbone interact. energy: -1.166 local terms energy: -246.091756 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -63.740 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -741.741285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.741285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.741285 (E_RNA) where: Base-Base interactions energy: -510.685 where: short stacking energy: -217.876 Base-Backbone interact. energy: -0.383 local terms energy: -230.673695 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -60.158 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: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -702.086139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.086139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.086139 (E_RNA) where: Base-Base interactions energy: -475.753 where: short stacking energy: -213.701 Base-Backbone interact. energy: 1.801 local terms energy: -228.134219 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -60.507 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: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -718.512006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.512006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.512006 (E_RNA) where: Base-Base interactions energy: -494.823 where: short stacking energy: -225.954 Base-Backbone interact. energy: -0.392 local terms energy: -223.296302 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -59.486 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: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -556.390782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.390782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.390782 (E_RNA) where: Base-Base interactions energy: -353.755 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.201 local terms energy: -202.435331 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -41.708 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: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -486.675204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.675204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.675204 (E_RNA) where: Base-Base interactions energy: -294.806 where: short stacking energy: -133.646 Base-Backbone interact. energy: -0.601 local terms energy: -191.267520 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -29.401 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: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -311.169537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.169537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.169537 (E_RNA) where: Base-Base interactions energy: -159.100 where: short stacking energy: -87.304 Base-Backbone interact. energy: -0.707 local terms energy: -151.362794 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -13.948 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: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -210.940848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.940848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.940848 (E_RNA) where: Base-Base interactions energy: -68.083 where: short stacking energy: -56.288 Base-Backbone interact. energy: -2.380 local terms energy: -140.477692 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: 7.675 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: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -886.311437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.311437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.311437 (E_RNA) where: Base-Base interactions energy: -630.316 where: short stacking energy: -247.709 Base-Backbone interact. energy: -1.284 local terms energy: -254.711837 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -823.927169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.927169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.927169 (E_RNA) where: Base-Base interactions energy: -562.523 where: short stacking energy: -250.289 Base-Backbone interact. energy: -0.134 local terms energy: -261.270018 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -72.645 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: 217 Temperature: 1.000000 Total energy: -800.190029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.190029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.190029 (E_RNA) where: Base-Base interactions energy: -560.945 where: short stacking energy: -245.504 Base-Backbone interact. energy: -0.265 local terms energy: -238.980413 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -67.258 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: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -760.897060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.897060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.897060 (E_RNA) where: Base-Base interactions energy: -533.172 where: short stacking energy: -218.461 Base-Backbone interact. energy: -0.673 local terms energy: -227.052075 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -62.154 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: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -679.767013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.767013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.767013 (E_RNA) where: Base-Base interactions energy: -462.079 where: short stacking energy: -195.488 Base-Backbone interact. energy: -0.245 local terms energy: -217.442885 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -54.471 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: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -693.185704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.185704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.185704 (E_RNA) where: Base-Base interactions energy: -452.903 where: short stacking energy: -192.707 Base-Backbone interact. energy: -1.528 local terms energy: -238.755275 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -55.855 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: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -542.827352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.827352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.827352 (E_RNA) where: Base-Base interactions energy: -337.665 where: short stacking energy: -150.737 Base-Backbone interact. energy: -1.292 local terms energy: -203.870964 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -50.243 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: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -521.314111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.314111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.314111 (E_RNA) where: Base-Base interactions energy: -329.401 where: short stacking energy: -150.034 Base-Backbone interact. energy: -0.547 local terms energy: -191.366292 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -35.930 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: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -311.370077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.370077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.370077 (E_RNA) where: Base-Base interactions energy: -177.405 where: short stacking energy: -104.871 Base-Backbone interact. energy: 2.133 local terms energy: -136.098054 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -6.741 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: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -243.142217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.142217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.142217 (E_RNA) where: Base-Base interactions energy: -100.131 where: short stacking energy: -62.625 Base-Backbone interact. energy: -0.634 local terms energy: -142.377438 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -5.667 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -913.658077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.658077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.658077 (E_RNA) where: Base-Base interactions energy: -645.595 where: short stacking energy: -268.241 Base-Backbone interact. energy: -2.438 local terms energy: -265.624641 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -51.579 flat angles C4'-P-C4' energy: -58.322 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -73.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -811.915513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.915513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.915513 (E_RNA) where: Base-Base interactions energy: -554.174 where: short stacking energy: -250.849 Base-Backbone interact. energy: 0.246 local terms energy: -257.987001 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -59.488 flat angles P-C4'-P energy: -37.977 tors. eta vs tors. theta energy: -70.778 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: 218 Temperature: 1.000000 Total energy: -804.292944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.292944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.292944 (E_RNA) where: Base-Base interactions energy: -548.081 where: short stacking energy: -251.285 Base-Backbone interact. energy: 1.064 local terms energy: -257.275976 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -72.889 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: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -756.678537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.678537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.678537 (E_RNA) where: Base-Base interactions energy: -517.595 where: short stacking energy: -232.324 Base-Backbone interact. energy: -1.304 local terms energy: -237.779576 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -50.010 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -67.736 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: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -695.302632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.302632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.302632 (E_RNA) where: Base-Base interactions energy: -473.577 where: short stacking energy: -210.470 Base-Backbone interact. energy: -1.179 local terms energy: -220.546760 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -57.054 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: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -649.904596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.904596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.904596 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -184.676 Base-Backbone interact. energy: -1.059 local terms energy: -219.073991 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -54.748 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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -572.120878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.120878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.120878 (E_RNA) where: Base-Base interactions energy: -358.876 where: short stacking energy: -183.876 Base-Backbone interact. energy: -1.038 local terms energy: -212.206617 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -50.171 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: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -537.064174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.064174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.064174 (E_RNA) where: Base-Base interactions energy: -338.259 where: short stacking energy: -148.583 Base-Backbone interact. energy: -0.167 local terms energy: -198.638288 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -36.727 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: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -365.152836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.152836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.152836 (E_RNA) where: Base-Base interactions energy: -205.681 where: short stacking energy: -119.370 Base-Backbone interact. energy: -0.956 local terms energy: -158.516170 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -20.311 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: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -219.580784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.580784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.580784 (E_RNA) where: Base-Base interactions energy: -81.001 where: short stacking energy: -67.319 Base-Backbone interact. energy: -2.176 local terms energy: -136.404465 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: 4.607 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: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -890.668312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.668312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.668312 (E_RNA) where: Base-Base interactions energy: -628.412 where: short stacking energy: -265.513 Base-Backbone interact. energy: 1.305 local terms energy: -263.560399 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -70.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -824.745050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.745050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.745050 (E_RNA) where: Base-Base interactions energy: -567.285 where: short stacking energy: -254.076 Base-Backbone interact. energy: -0.506 local terms energy: -256.953669 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -69.966 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: 219 Temperature: 1.000000 Total energy: -792.922404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.922404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.922404 (E_RNA) where: Base-Base interactions energy: -552.976 where: short stacking energy: -233.132 Base-Backbone interact. energy: -1.174 local terms energy: -238.771799 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -65.005 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: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -762.754399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.754399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.754399 (E_RNA) where: Base-Base interactions energy: -523.449 where: short stacking energy: -220.170 Base-Backbone interact. energy: -0.813 local terms energy: -238.491937 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -68.763 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: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -718.884963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.884963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.884963 (E_RNA) where: Base-Base interactions energy: -490.287 where: short stacking energy: -207.136 Base-Backbone interact. energy: -0.393 local terms energy: -228.205248 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -56.312 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: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -627.309089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.309089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.309089 (E_RNA) where: Base-Base interactions energy: -432.512 where: short stacking energy: -194.261 Base-Backbone interact. energy: -0.802 local terms energy: -193.994884 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -44.717 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: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -561.592997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.592997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.592997 (E_RNA) where: Base-Base interactions energy: -365.019 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.707 local terms energy: -195.867374 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -40.096 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: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -523.802163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.802163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.802163 (E_RNA) where: Base-Base interactions energy: -327.083 where: short stacking energy: -151.930 Base-Backbone interact. energy: -1.924 local terms energy: -194.796012 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -34.363 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: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -338.830913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.830913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.830913 (E_RNA) where: Base-Base interactions energy: -179.901 where: short stacking energy: -99.704 Base-Backbone interact. energy: -1.018 local terms energy: -157.912303 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -8.368 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: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -214.254947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.254947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.254947 (E_RNA) where: Base-Base interactions energy: -82.113 where: short stacking energy: -58.408 Base-Backbone interact. energy: 0.316 local terms energy: -132.457705 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: 2.673 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: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -883.412618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.412618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.412618 (E_RNA) where: Base-Base interactions energy: -634.540 where: short stacking energy: -258.183 Base-Backbone interact. energy: -0.806 local terms energy: -248.066601 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -71.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -829.716288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.716288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.716288 (E_RNA) where: Base-Base interactions energy: -575.960 where: short stacking energy: -254.872 Base-Backbone interact. energy: -0.270 local terms energy: -253.486905 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -71.965 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: 220 Temperature: 1.000000 Total energy: -802.364903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.364903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.364903 (E_RNA) where: Base-Base interactions energy: -552.942 where: short stacking energy: -240.777 Base-Backbone interact. energy: -0.945 local terms energy: -248.477362 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -68.138 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: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -761.279781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.279781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.279781 (E_RNA) where: Base-Base interactions energy: -522.227 where: short stacking energy: -237.082 Base-Backbone interact. energy: -0.392 local terms energy: -238.661565 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -67.867 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: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -694.502813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.502813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.502813 (E_RNA) where: Base-Base interactions energy: -461.790 where: short stacking energy: -203.390 Base-Backbone interact. energy: -0.584 local terms energy: -232.128262 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -58.252 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: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -609.651995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.651995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.651995 (E_RNA) where: Base-Base interactions energy: -409.100 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.613 local terms energy: -199.939533 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -47.849 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: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -527.371762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.371762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.371762 (E_RNA) where: Base-Base interactions energy: -346.797 where: short stacking energy: -166.789 Base-Backbone interact. energy: 0.769 local terms energy: -181.344033 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -27.220 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: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -495.999961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.999961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.999961 (E_RNA) where: Base-Base interactions energy: -318.847 where: short stacking energy: -149.842 Base-Backbone interact. energy: 0.776 local terms energy: -177.929084 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -38.406 flat angles C4'-P-C4' energy: -38.507 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -40.909 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: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -333.278554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.278554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.278554 (E_RNA) where: Base-Base interactions energy: -185.140 where: short stacking energy: -96.989 Base-Backbone interact. energy: 3.071 local terms energy: -151.209179 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -13.005 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: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -263.515228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.515228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.515228 (E_RNA) where: Base-Base interactions energy: -115.033 where: short stacking energy: -73.707 Base-Backbone interact. energy: 0.638 local terms energy: -149.119345 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -1.767 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: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -881.139104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.139104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.139104 (E_RNA) where: Base-Base interactions energy: -620.058 where: short stacking energy: -259.039 Base-Backbone interact. energy: -0.828 local terms energy: -260.252861 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -72.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -839.535691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.535691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.535691 (E_RNA) where: Base-Base interactions energy: -587.879 where: short stacking energy: -236.627 Base-Backbone interact. energy: 0.318 local terms energy: -251.975265 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -64.562 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: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -806.301527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.301527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.301527 (E_RNA) where: Base-Base interactions energy: -552.659 where: short stacking energy: -244.558 Base-Backbone interact. energy: -0.211 local terms energy: -253.432179 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -56.845 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -72.707 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: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -688.511171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.511171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.511171 (E_RNA) where: Base-Base interactions energy: -457.184 where: short stacking energy: -203.863 Base-Backbone interact. energy: -3.592 local terms energy: -227.735887 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -33.734 tors. eta vs tors. theta energy: -55.213 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: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -738.264052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.264052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.264052 (E_RNA) where: Base-Base interactions energy: -514.224 where: short stacking energy: -226.266 Base-Backbone interact. energy: -0.249 local terms energy: -223.791481 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -68.890 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: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -615.838913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.838913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.838913 (E_RNA) where: Base-Base interactions energy: -391.578 where: short stacking energy: -181.086 Base-Backbone interact. energy: -0.405 local terms energy: -223.856596 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -52.291 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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -526.841436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.841436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.841436 (E_RNA) where: Base-Base interactions energy: -346.865 where: short stacking energy: -146.744 Base-Backbone interact. energy: 1.746 local terms energy: -181.722898 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -25.527 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: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -452.674174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.674174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.674174 (E_RNA) where: Base-Base interactions energy: -273.364 where: short stacking energy: -145.140 Base-Backbone interact. energy: -2.173 local terms energy: -177.136743 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -25.786 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: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -315.645424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.645424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.645424 (E_RNA) where: Base-Base interactions energy: -168.350 where: short stacking energy: -89.460 Base-Backbone interact. energy: -1.879 local terms energy: -145.417045 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -0.783 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: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -270.032358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.032358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.032358 (E_RNA) where: Base-Base interactions energy: -123.502 where: short stacking energy: -62.017 Base-Backbone interact. energy: -0.476 local terms energy: -146.053996 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: 2.706 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: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -893.525040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.525040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.525040 (E_RNA) where: Base-Base interactions energy: -632.875 where: short stacking energy: -255.434 Base-Backbone interact. energy: -1.672 local terms energy: -258.977410 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -66.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -819.288065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.288065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.288065 (E_RNA) where: Base-Base interactions energy: -558.358 where: short stacking energy: -262.465 Base-Backbone interact. energy: -0.893 local terms energy: -260.036481 where: bonds (distance) C4'-P energy: -52.435 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -66.290 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: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -808.397447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.397447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.397447 (E_RNA) where: Base-Base interactions energy: -553.060 where: short stacking energy: -244.500 Base-Backbone interact. energy: -0.126 local terms energy: -255.211795 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -72.374 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: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -700.109742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.109742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.109742 (E_RNA) where: Base-Base interactions energy: -464.895 where: short stacking energy: -211.860 Base-Backbone interact. energy: -2.132 local terms energy: -233.082750 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -54.423 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: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -702.011975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.011975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.011975 (E_RNA) where: Base-Base interactions energy: -483.756 where: short stacking energy: -200.981 Base-Backbone interact. energy: -0.633 local terms energy: -217.622791 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -54.184 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: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -623.799428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.799428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.799428 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -177.479 Base-Backbone interact. energy: 0.372 local terms energy: -208.553144 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -42.743 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -540.569350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.569350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.569350 (E_RNA) where: Base-Base interactions energy: -360.184 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.103 local terms energy: -180.282268 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -26.340 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: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -499.362468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.362468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.362468 (E_RNA) where: Base-Base interactions energy: -291.768 where: short stacking energy: -143.972 Base-Backbone interact. energy: 2.168 local terms energy: -209.762570 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -38.804 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -341.043391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.043391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.043391 (E_RNA) where: Base-Base interactions energy: -188.772 where: short stacking energy: -110.258 Base-Backbone interact. energy: -2.466 local terms energy: -149.804818 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -17.412 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: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -296.493908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.493908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.493908 (E_RNA) where: Base-Base interactions energy: -137.174 where: short stacking energy: -86.339 Base-Backbone interact. energy: -1.173 local terms energy: -158.146947 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -10.779 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: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -895.851743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.851743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.851743 (E_RNA) where: Base-Base interactions energy: -632.755 where: short stacking energy: -251.893 Base-Backbone interact. energy: -1.608 local terms energy: -261.488840 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -71.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -826.759147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.759147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.759147 (E_RNA) where: Base-Base interactions energy: -577.418 where: short stacking energy: -245.198 Base-Backbone interact. energy: -0.110 local terms energy: -249.230587 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -70.500 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: 223 Temperature: 1.000000 Total energy: -800.748941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.748941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.748941 (E_RNA) where: Base-Base interactions energy: -556.273 where: short stacking energy: -242.337 Base-Backbone interact. energy: -2.443 local terms energy: -242.032900 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -50.891 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -70.381 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: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -758.412239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.412239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.412239 (E_RNA) where: Base-Base interactions energy: -520.979 where: short stacking energy: -232.675 Base-Backbone interact. energy: -0.074 local terms energy: -237.358851 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -55.086 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: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -699.917578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.917578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.917578 (E_RNA) where: Base-Base interactions energy: -471.169 where: short stacking energy: -205.290 Base-Backbone interact. energy: -1.625 local terms energy: -227.122654 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -59.868 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: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -617.318112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.318112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.318112 (E_RNA) where: Base-Base interactions energy: -418.344 where: short stacking energy: -181.114 Base-Backbone interact. energy: -0.728 local terms energy: -198.246350 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -45.438 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: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -567.073932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.073932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.073932 (E_RNA) where: Base-Base interactions energy: -390.318 where: short stacking energy: -186.278 Base-Backbone interact. energy: 0.785 local terms energy: -177.541680 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -44.256 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: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -484.319131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.319131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.319131 (E_RNA) where: Base-Base interactions energy: -296.649 where: short stacking energy: -144.081 Base-Backbone interact. energy: -0.682 local terms energy: -186.987940 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -39.262 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: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -340.429887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.429887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.429887 (E_RNA) where: Base-Base interactions energy: -181.048 where: short stacking energy: -112.359 Base-Backbone interact. energy: -0.594 local terms energy: -158.787929 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -36.645 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -14.598 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: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -282.961313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.961313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.961313 (E_RNA) where: Base-Base interactions energy: -139.781 where: short stacking energy: -77.283 Base-Backbone interact. energy: 1.841 local terms energy: -145.020874 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -15.543 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: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -898.535046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.535046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.535046 (E_RNA) where: Base-Base interactions energy: -633.655 where: short stacking energy: -255.644 Base-Backbone interact. energy: 0.243 local terms energy: -265.123239 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -60.988 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -70.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -809.738524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.738524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.738524 (E_RNA) where: Base-Base interactions energy: -552.369 where: short stacking energy: -243.163 Base-Backbone interact. energy: -1.319 local terms energy: -256.050684 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -71.367 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: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -775.804138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.804138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.804138 (E_RNA) where: Base-Base interactions energy: -533.568 where: short stacking energy: -228.182 Base-Backbone interact. energy: -1.120 local terms energy: -241.116574 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -70.340 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: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -802.645337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.645337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.645337 (E_RNA) where: Base-Base interactions energy: -554.162 where: short stacking energy: -228.618 Base-Backbone interact. energy: -2.650 local terms energy: -245.833718 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -71.603 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: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -654.149217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.149217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.149217 (E_RNA) where: Base-Base interactions energy: -438.723 where: short stacking energy: -189.700 Base-Backbone interact. energy: -0.787 local terms energy: -214.639635 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -48.018 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: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -671.602678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.602678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.602678 (E_RNA) where: Base-Base interactions energy: -457.113 where: short stacking energy: -214.502 Base-Backbone interact. energy: 0.071 local terms energy: -214.560204 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -54.839 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: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -529.757930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.757930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.757930 (E_RNA) where: Base-Base interactions energy: -347.462 where: short stacking energy: -154.305 Base-Backbone interact. energy: -0.705 local terms energy: -181.591240 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -33.164 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -458.607731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.607731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.607731 (E_RNA) where: Base-Base interactions energy: -288.184 where: short stacking energy: -133.802 Base-Backbone interact. energy: -1.699 local terms energy: -168.724745 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -28.963 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: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -322.050896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.050896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.050896 (E_RNA) where: Base-Base interactions energy: -178.657 where: short stacking energy: -89.721 Base-Backbone interact. energy: -0.299 local terms energy: -143.094414 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -5.067 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: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -291.657506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.657506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.657506 (E_RNA) where: Base-Base interactions energy: -155.720 where: short stacking energy: -89.937 Base-Backbone interact. energy: -0.853 local terms energy: -135.084803 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: 9.251 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: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -877.904716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.904716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.904716 (E_RNA) where: Base-Base interactions energy: -617.991 where: short stacking energy: -247.305 Base-Backbone interact. energy: -1.308 local terms energy: -258.605921 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -69.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -821.585645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.585645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.585645 (E_RNA) where: Base-Base interactions energy: -553.512 where: short stacking energy: -243.771 Base-Backbone interact. energy: -0.595 local terms energy: -267.478674 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -75.742 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: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -814.881235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.881235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.881235 (E_RNA) where: Base-Base interactions energy: -572.684 where: short stacking energy: -233.888 Base-Backbone interact. energy: 0.389 local terms energy: -242.586554 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -55.840 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -65.615 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: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -769.500348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.500348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.500348 (E_RNA) where: Base-Base interactions energy: -539.856 where: short stacking energy: -220.160 Base-Backbone interact. energy: -2.952 local terms energy: -226.692011 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -47.294 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -59.546 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -656.460211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.460211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.460211 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -194.587 Base-Backbone interact. energy: -1.979 local terms energy: -223.675905 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -52.856 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: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -677.074983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.074983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.074983 (E_RNA) where: Base-Base interactions energy: -442.236 where: short stacking energy: -206.554 Base-Backbone interact. energy: 1.289 local terms energy: -236.127489 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -60.331 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: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -555.171793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.171793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.171793 (E_RNA) where: Base-Base interactions energy: -371.109 where: short stacking energy: -174.079 Base-Backbone interact. energy: -0.439 local terms energy: -183.624147 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -39.237 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: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -550.499889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.499889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.499889 (E_RNA) where: Base-Base interactions energy: -355.482 where: short stacking energy: -160.631 Base-Backbone interact. energy: -1.197 local terms energy: -193.820653 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -40.200 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: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -346.488348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.488348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.488348 (E_RNA) where: Base-Base interactions energy: -193.081 where: short stacking energy: -109.299 Base-Backbone interact. energy: -2.397 local terms energy: -151.010246 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -13.158 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: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -293.701314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.701314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.701314 (E_RNA) where: Base-Base interactions energy: -155.612 where: short stacking energy: -87.122 Base-Backbone interact. energy: 2.970 local terms energy: -141.059622 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -4.974 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: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -895.611189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.611189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.611189 (E_RNA) where: Base-Base interactions energy: -629.754 where: short stacking energy: -265.987 Base-Backbone interact. energy: -2.301 local terms energy: -263.556652 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -74.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -806.964197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.964197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.964197 (E_RNA) where: Base-Base interactions energy: -551.542 where: short stacking energy: -243.648 Base-Backbone interact. energy: -0.948 local terms energy: -254.474006 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -71.184 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: 226 Temperature: 1.000000 Total energy: -791.026548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.026548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.026548 (E_RNA) where: Base-Base interactions energy: -550.851 where: short stacking energy: -224.192 Base-Backbone interact. energy: -0.947 local terms energy: -239.228271 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -63.553 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -747.465550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.465550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.465550 (E_RNA) where: Base-Base interactions energy: -528.072 where: short stacking energy: -215.054 Base-Backbone interact. energy: 2.054 local terms energy: -221.447612 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -62.621 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: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -657.591916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.591916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.591916 (E_RNA) where: Base-Base interactions energy: -442.130 where: short stacking energy: -203.287 Base-Backbone interact. energy: -0.972 local terms energy: -214.489796 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -48.085 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: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -697.288139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.288139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.288139 (E_RNA) where: Base-Base interactions energy: -474.906 where: short stacking energy: -209.187 Base-Backbone interact. energy: -1.505 local terms energy: -220.876997 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -56.798 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: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -606.319946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.319946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.319946 (E_RNA) where: Base-Base interactions energy: -407.950 where: short stacking energy: -166.925 Base-Backbone interact. energy: -1.402 local terms energy: -196.967315 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -41.512 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -37.127 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: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -472.005139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.005139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.005139 (E_RNA) where: Base-Base interactions energy: -296.241 where: short stacking energy: -125.588 Base-Backbone interact. energy: 1.963 local terms energy: -177.726691 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -31.191 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: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -354.889852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.889852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.889852 (E_RNA) where: Base-Base interactions energy: -194.657 where: short stacking energy: -99.674 Base-Backbone interact. energy: -2.121 local terms energy: -158.111750 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -5.686 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: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -314.857308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.857308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.857308 (E_RNA) where: Base-Base interactions energy: -173.518 where: short stacking energy: -96.676 Base-Backbone interact. energy: 0.153 local terms energy: -141.492536 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -6.905 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: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -899.304802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.304802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.304802 (E_RNA) where: Base-Base interactions energy: -632.795 where: short stacking energy: -260.304 Base-Backbone interact. energy: -0.713 local terms energy: -265.797049 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -76.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -828.704291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.704291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.704291 (E_RNA) where: Base-Base interactions energy: -568.338 where: short stacking energy: -261.767 Base-Backbone interact. energy: -0.831 local terms energy: -259.536081 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -73.571 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: 227 Temperature: 1.000000 Total energy: -792.974980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.974980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.974980 (E_RNA) where: Base-Base interactions energy: -548.296 where: short stacking energy: -229.368 Base-Backbone interact. energy: 0.980 local terms energy: -245.659286 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -69.615 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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -773.865655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.865655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.865655 (E_RNA) where: Base-Base interactions energy: -528.917 where: short stacking energy: -230.070 Base-Backbone interact. energy: -3.561 local terms energy: -241.388392 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -69.318 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: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -681.471529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.471529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.471529 (E_RNA) where: Base-Base interactions energy: -460.194 where: short stacking energy: -219.016 Base-Backbone interact. energy: -0.427 local terms energy: -220.850452 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -51.252 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -56.792 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: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -684.616395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.616395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.616395 (E_RNA) where: Base-Base interactions energy: -449.271 where: short stacking energy: -218.979 Base-Backbone interact. energy: -0.203 local terms energy: -235.142714 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -60.479 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: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -581.358300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.358300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.358300 (E_RNA) where: Base-Base interactions energy: -397.433 where: short stacking energy: -162.891 Base-Backbone interact. energy: 0.429 local terms energy: -184.354642 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -30.123 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: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -491.544706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.544706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.544706 (E_RNA) where: Base-Base interactions energy: -303.171 where: short stacking energy: -137.330 Base-Backbone interact. energy: 0.001 local terms energy: -188.373993 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -22.404 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: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -377.068774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.068774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.068774 (E_RNA) where: Base-Base interactions energy: -226.735 where: short stacking energy: -110.391 Base-Backbone interact. energy: -0.514 local terms energy: -149.819481 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -19.989 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: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -375.870848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.870848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.870848 (E_RNA) where: Base-Base interactions energy: -201.370 where: short stacking energy: -98.554 Base-Backbone interact. energy: -0.855 local terms energy: -173.645593 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -16.649 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: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -890.318008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.318008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.318008 (E_RNA) where: Base-Base interactions energy: -622.630 where: short stacking energy: -274.542 Base-Backbone interact. energy: -1.202 local terms energy: -266.486264 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -55.086 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -72.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -827.047816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.047816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.047816 (E_RNA) where: Base-Base interactions energy: -570.899 where: short stacking energy: -255.931 Base-Backbone interact. energy: -0.253 local terms energy: -255.896085 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -70.251 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: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -806.282344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.282344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.282344 (E_RNA) where: Base-Base interactions energy: -544.464 where: short stacking energy: -245.120 Base-Backbone interact. energy: 0.006 local terms energy: -261.823856 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -72.706 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: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -772.408485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.408485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.408485 (E_RNA) where: Base-Base interactions energy: -528.674 where: short stacking energy: -218.077 Base-Backbone interact. energy: 0.002 local terms energy: -243.736226 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -53.329 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -58.043 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: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -692.967187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.967187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.967187 (E_RNA) where: Base-Base interactions energy: -471.249 where: short stacking energy: -225.248 Base-Backbone interact. energy: -1.991 local terms energy: -219.727950 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -62.437 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: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -654.040421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.040421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.040421 (E_RNA) where: Base-Base interactions energy: -428.548 where: short stacking energy: -201.430 Base-Backbone interact. energy: 1.064 local terms energy: -226.556097 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -48.731 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: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -616.547740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.547740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.547740 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -175.916 Base-Backbone interact. energy: -1.294 local terms energy: -186.051200 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -38.284 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: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -510.323000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.323000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.323000 (E_RNA) where: Base-Base interactions energy: -338.186 where: short stacking energy: -165.308 Base-Backbone interact. energy: 3.329 local terms energy: -175.466212 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -38.532 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: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -394.022383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.022383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.022383 (E_RNA) where: Base-Base interactions energy: -227.267 where: short stacking energy: -119.204 Base-Backbone interact. energy: 1.037 local terms energy: -167.792499 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -19.586 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: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -327.800358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.800358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.800358 (E_RNA) where: Base-Base interactions energy: -183.703 where: short stacking energy: -104.867 Base-Backbone interact. energy: 1.072 local terms energy: -145.169455 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -19.781 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: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -885.342328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.342328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.342328 (E_RNA) where: Base-Base interactions energy: -623.709 where: short stacking energy: -265.227 Base-Backbone interact. energy: 0.691 local terms energy: -262.324308 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -70.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -827.412107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.412107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.412107 (E_RNA) where: Base-Base interactions energy: -565.405 where: short stacking energy: -251.949 Base-Backbone interact. energy: -0.839 local terms energy: -261.168235 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -74.928 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: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -786.160324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.160324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.160324 (E_RNA) where: Base-Base interactions energy: -535.745 where: short stacking energy: -224.921 Base-Backbone interact. energy: 0.966 local terms energy: -251.381014 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -72.831 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: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -769.322198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.322198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.322198 (E_RNA) where: Base-Base interactions energy: -533.412 where: short stacking energy: -229.532 Base-Backbone interact. energy: -0.440 local terms energy: -235.470992 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -67.180 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: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -688.180797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.180797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.180797 (E_RNA) where: Base-Base interactions energy: -463.196 where: short stacking energy: -211.182 Base-Backbone interact. energy: -0.713 local terms energy: -224.272048 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -55.431 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: 229 Temperature: 1.150000 Total energy: -685.112347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.112347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.112347 (E_RNA) where: Base-Base interactions energy: -455.763 where: short stacking energy: -221.050 Base-Backbone interact. energy: -0.446 local terms energy: -228.902822 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -65.156 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: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -611.212013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.212013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.212013 (E_RNA) where: Base-Base interactions energy: -414.622 where: short stacking energy: -187.969 Base-Backbone interact. energy: -0.949 local terms energy: -195.640819 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -44.550 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: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -491.026156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.026156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.026156 (E_RNA) where: Base-Base interactions energy: -309.551 where: short stacking energy: -141.287 Base-Backbone interact. energy: -1.281 local terms energy: -180.194008 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -23.078 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: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -361.798065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.798065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.798065 (E_RNA) where: Base-Base interactions energy: -186.887 where: short stacking energy: -97.653 Base-Backbone interact. energy: -1.418 local terms energy: -173.492744 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -17.470 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: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -284.175977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.175977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.175977 (E_RNA) where: Base-Base interactions energy: -147.254 where: short stacking energy: -76.670 Base-Backbone interact. energy: 2.426 local terms energy: -139.348145 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: 2.957 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: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -895.790816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.790816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.790816 (E_RNA) where: Base-Base interactions energy: -634.979 where: short stacking energy: -268.148 Base-Backbone interact. energy: -0.448 local terms energy: -260.363851 where: bonds (distance) C4'-P energy: -51.638 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -70.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -837.075977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.075977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.075977 (E_RNA) where: Base-Base interactions energy: -574.047 where: short stacking energy: -255.195 Base-Backbone interact. energy: -0.526 local terms energy: -262.503328 where: bonds (distance) C4'-P energy: -42.427 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -43.583 tors. eta vs tors. theta energy: -74.669 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: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -814.863607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.863607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.863607 (E_RNA) where: Base-Base interactions energy: -577.154 where: short stacking energy: -243.563 Base-Backbone interact. energy: -1.157 local terms energy: -236.552941 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -64.469 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: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -759.266880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.266880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.266880 (E_RNA) where: Base-Base interactions energy: -523.712 where: short stacking energy: -226.160 Base-Backbone interact. energy: -2.373 local terms energy: -233.181020 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -66.226 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: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -698.727491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.727491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.727491 (E_RNA) where: Base-Base interactions energy: -462.816 where: short stacking energy: -225.737 Base-Backbone interact. energy: -0.719 local terms energy: -235.192273 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -66.449 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: 230 Temperature: 1.150000 Total energy: -683.416406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.416406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.416406 (E_RNA) where: Base-Base interactions energy: -470.146 where: short stacking energy: -226.869 Base-Backbone interact. energy: -0.482 local terms energy: -212.788110 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -56.711 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: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -667.494886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.494886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.494886 (E_RNA) where: Base-Base interactions energy: -448.083 where: short stacking energy: -218.314 Base-Backbone interact. energy: -0.289 local terms energy: -219.122652 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -51.647 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: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -461.573970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.573970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.573970 (E_RNA) where: Base-Base interactions energy: -278.052 where: short stacking energy: -140.168 Base-Backbone interact. energy: -0.857 local terms energy: -182.664941 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -31.246 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: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -363.882298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.882298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.882298 (E_RNA) where: Base-Base interactions energy: -197.695 where: short stacking energy: -106.246 Base-Backbone interact. energy: -0.709 local terms energy: -165.478270 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -19.319 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: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -276.655638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.655638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.655638 (E_RNA) where: Base-Base interactions energy: -140.519 where: short stacking energy: -58.724 Base-Backbone interact. energy: 0.684 local terms energy: -136.820992 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: 5.298 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: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -896.882200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.882200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.882200 (E_RNA) where: Base-Base interactions energy: -627.314 where: short stacking energy: -254.017 Base-Backbone interact. energy: -2.378 local terms energy: -267.190648 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -72.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -819.622756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.622756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.622756 (E_RNA) where: Base-Base interactions energy: -583.332 where: short stacking energy: -240.791 Base-Backbone interact. energy: -0.818 local terms energy: -235.473385 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -68.338 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: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -811.026403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.026403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.026403 (E_RNA) where: Base-Base interactions energy: -543.379 where: short stacking energy: -235.484 Base-Backbone interact. energy: -0.327 local terms energy: -267.320411 where: bonds (distance) C4'-P energy: -53.789 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -68.902 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: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -748.103454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.103454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.103454 (E_RNA) where: Base-Base interactions energy: -518.019 where: short stacking energy: -217.768 Base-Backbone interact. energy: -0.064 local terms energy: -230.020439 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -68.199 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: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -715.562038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.562038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.562038 (E_RNA) where: Base-Base interactions energy: -485.523 where: short stacking energy: -223.643 Base-Backbone interact. energy: -1.628 local terms energy: -228.410695 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -66.685 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: 231 Temperature: 1.150000 Total energy: -672.824361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.824361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.824361 (E_RNA) where: Base-Base interactions energy: -466.951 where: short stacking energy: -200.984 Base-Backbone interact. energy: -1.214 local terms energy: -204.658783 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -58.466 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: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -613.047268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.047268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.047268 (E_RNA) where: Base-Base interactions energy: -401.016 where: short stacking energy: -200.289 Base-Backbone interact. energy: -1.243 local terms energy: -210.788399 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -47.321 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: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -511.379059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.379059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.379059 (E_RNA) where: Base-Base interactions energy: -341.552 where: short stacking energy: -147.983 Base-Backbone interact. energy: 1.601 local terms energy: -171.428509 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -28.058 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: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -346.168169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.168169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.168169 (E_RNA) where: Base-Base interactions energy: -181.804 where: short stacking energy: -99.078 Base-Backbone interact. energy: -0.091 local terms energy: -164.272559 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -8.328 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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -385.463240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.463240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.463240 (E_RNA) where: Base-Base interactions energy: -220.353 where: short stacking energy: -123.527 Base-Backbone interact. energy: -0.777 local terms energy: -164.332539 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -24.223 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: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -886.958116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.958116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.958116 (E_RNA) where: Base-Base interactions energy: -632.698 where: short stacking energy: -273.392 Base-Backbone interact. energy: 1.262 local terms energy: -255.521993 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -75.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -831.905455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.905455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.905455 (E_RNA) where: Base-Base interactions energy: -575.783 where: short stacking energy: -233.145 Base-Backbone interact. energy: -1.490 local terms energy: -254.632558 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -66.549 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: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -811.190771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.190771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.190771 (E_RNA) where: Base-Base interactions energy: -555.906 where: short stacking energy: -231.214 Base-Backbone interact. energy: 0.494 local terms energy: -255.778810 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -71.491 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -755.868697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.868697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.868697 (E_RNA) where: Base-Base interactions energy: -522.431 where: short stacking energy: -228.183 Base-Backbone interact. energy: -1.941 local terms energy: -231.496724 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -37.013 tors. eta vs tors. theta energy: -66.600 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: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -666.807632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.807632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.807632 (E_RNA) where: Base-Base interactions energy: -450.060 where: short stacking energy: -185.799 Base-Backbone interact. energy: 0.952 local terms energy: -217.699668 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -51.149 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: 232 Temperature: 1.150000 Total energy: -680.923724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.923724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.923724 (E_RNA) where: Base-Base interactions energy: -458.721 where: short stacking energy: -201.556 Base-Backbone interact. energy: 1.125 local terms energy: -223.327799 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -57.856 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: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -630.854895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.854895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.854895 (E_RNA) where: Base-Base interactions energy: -431.245 where: short stacking energy: -192.075 Base-Backbone interact. energy: -0.641 local terms energy: -198.969228 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -45.731 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: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -496.472011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.472011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.472011 (E_RNA) where: Base-Base interactions energy: -323.755 where: short stacking energy: -143.082 Base-Backbone interact. energy: -0.637 local terms energy: -172.079420 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -27.175 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: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -408.402880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.402880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.402880 (E_RNA) where: Base-Base interactions energy: -253.729 where: short stacking energy: -119.377 Base-Backbone interact. energy: -1.053 local terms energy: -153.621052 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -21.730 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: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -323.607074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.607074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.607074 (E_RNA) where: Base-Base interactions energy: -180.642 where: short stacking energy: -103.979 Base-Backbone interact. energy: -0.924 local terms energy: -142.040764 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -48.513 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -3.726 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: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -893.986256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.986256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.986256 (E_RNA) where: Base-Base interactions energy: -632.121 where: short stacking energy: -258.365 Base-Backbone interact. energy: -0.832 local terms energy: -261.033841 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -78.211 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: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -824.847153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.847153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.847153 (E_RNA) where: Base-Base interactions energy: -580.352 where: short stacking energy: -247.639 Base-Backbone interact. energy: 0.953 local terms energy: -245.447460 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -68.218 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: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -808.170312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.170312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.170312 (E_RNA) where: Base-Base interactions energy: -546.333 where: short stacking energy: -245.583 Base-Backbone interact. energy: -0.099 local terms energy: -261.738658 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -76.169 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: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -780.431134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.431134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.431134 (E_RNA) where: Base-Base interactions energy: -524.932 where: short stacking energy: -234.992 Base-Backbone interact. energy: -1.284 local terms energy: -254.215469 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -70.371 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: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -703.117062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.117062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.117062 (E_RNA) where: Base-Base interactions energy: -476.665 where: short stacking energy: -212.950 Base-Backbone interact. energy: -0.034 local terms energy: -226.417948 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -59.547 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: 233 Temperature: 1.150000 Total energy: -661.800499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.800499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.800499 (E_RNA) where: Base-Base interactions energy: -438.644 where: short stacking energy: -198.398 Base-Backbone interact. energy: -1.868 local terms energy: -221.288198 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -49.468 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: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -649.387150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.387150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.387150 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -194.280 Base-Backbone interact. energy: -0.448 local terms energy: -215.523799 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -57.419 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -450.997005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.997005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.997005 (E_RNA) where: Base-Base interactions energy: -278.309 where: short stacking energy: -143.682 Base-Backbone interact. energy: -0.234 local terms energy: -172.454288 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -33.112 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: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -502.848241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.848241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.848241 (E_RNA) where: Base-Base interactions energy: -332.775 where: short stacking energy: -156.104 Base-Backbone interact. energy: 0.324 local terms energy: -170.397837 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -33.079 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: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -318.676361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.676361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.676361 (E_RNA) where: Base-Base interactions energy: -194.806 where: short stacking energy: -109.942 Base-Backbone interact. energy: 1.098 local terms energy: -124.968346 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -6.503 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: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -866.251741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.251741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.251741 (E_RNA) where: Base-Base interactions energy: -603.261 where: short stacking energy: -239.807 Base-Backbone interact. energy: -0.892 local terms energy: -262.098116 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -34.618 tors. eta vs tors. theta energy: -68.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -832.503042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.503042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.503042 (E_RNA) where: Base-Base interactions energy: -587.031 where: short stacking energy: -244.458 Base-Backbone interact. energy: 0.320 local terms energy: -245.792934 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -56.790 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -61.488 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: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -809.985016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.985016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.985016 (E_RNA) where: Base-Base interactions energy: -559.070 where: short stacking energy: -257.544 Base-Backbone interact. energy: -0.791 local terms energy: -250.124334 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -55.468 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -74.373 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: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -766.952448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.952448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.952448 (E_RNA) where: Base-Base interactions energy: -532.108 where: short stacking energy: -249.943 Base-Backbone interact. energy: -0.734 local terms energy: -234.109661 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -67.341 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: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -714.859601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.859601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.859601 (E_RNA) where: Base-Base interactions energy: -477.732 where: short stacking energy: -228.388 Base-Backbone interact. energy: -0.176 local terms energy: -236.951554 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -64.825 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: 234 Temperature: 1.150000 Total energy: -667.627939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.627939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.627939 (E_RNA) where: Base-Base interactions energy: -460.934 where: short stacking energy: -200.591 Base-Backbone interact. energy: -1.455 local terms energy: -205.239507 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -51.028 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: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -631.028021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.028021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.028021 (E_RNA) where: Base-Base interactions energy: -426.247 where: short stacking energy: -201.740 Base-Backbone interact. energy: -0.654 local terms energy: -204.127312 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -57.413 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: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -459.010315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.010315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.010315 (E_RNA) where: Base-Base interactions energy: -294.138 where: short stacking energy: -130.414 Base-Backbone interact. energy: -1.179 local terms energy: -163.693128 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -22.235 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: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -503.171741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.171741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.171741 (E_RNA) where: Base-Base interactions energy: -327.530 where: short stacking energy: -157.227 Base-Backbone interact. energy: -0.776 local terms energy: -174.865371 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -34.775 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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -342.986810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.986810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.986810 (E_RNA) where: Base-Base interactions energy: -175.714 where: short stacking energy: -102.457 Base-Backbone interact. energy: -1.344 local terms energy: -165.928373 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -9.169 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: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -883.897423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.897423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.897423 (E_RNA) where: Base-Base interactions energy: -624.805 where: short stacking energy: -260.855 Base-Backbone interact. energy: -1.140 local terms energy: -257.952583 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -52.279 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -75.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -822.411350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.411350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.411350 (E_RNA) where: Base-Base interactions energy: -556.310 where: short stacking energy: -260.105 Base-Backbone interact. energy: -0.025 local terms energy: -266.076236 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -75.649 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: 235 Temperature: 1.000000 Total energy: -822.721538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.721538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.721538 (E_RNA) where: Base-Base interactions energy: -572.045 where: short stacking energy: -245.410 Base-Backbone interact. energy: 0.519 local terms energy: -251.195778 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -68.967 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: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -782.044610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.044610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.044610 (E_RNA) where: Base-Base interactions energy: -531.599 where: short stacking energy: -234.177 Base-Backbone interact. energy: -1.009 local terms energy: -249.436243 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -72.421 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: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -738.257278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.257278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.257278 (E_RNA) where: Base-Base interactions energy: -504.712 where: short stacking energy: -224.453 Base-Backbone interact. energy: -0.311 local terms energy: -233.234870 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -62.391 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: 235 Temperature: 1.150000 Total energy: -681.735395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.735395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.735395 (E_RNA) where: Base-Base interactions energy: -480.737 where: short stacking energy: -209.385 Base-Backbone interact. energy: -1.294 local terms energy: -199.703793 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -54.575 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: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -660.424147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.424147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.424147 (E_RNA) where: Base-Base interactions energy: -433.801 where: short stacking energy: -199.760 Base-Backbone interact. energy: -1.305 local terms energy: -225.318496 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -63.572 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: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -512.238026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.238026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.238026 (E_RNA) where: Base-Base interactions energy: -311.254 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.679 local terms energy: -200.304878 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -37.847 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: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -457.753045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.753045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.753045 (E_RNA) where: Base-Base interactions energy: -286.774 where: short stacking energy: -131.671 Base-Backbone interact. energy: -0.967 local terms energy: -170.012084 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -19.425 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: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -285.894742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.894742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.894742 (E_RNA) where: Base-Base interactions energy: -145.655 where: short stacking energy: -87.440 Base-Backbone interact. energy: 2.163 local terms energy: -142.402290 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -2.718 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: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -883.463351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.463351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.463351 (E_RNA) where: Base-Base interactions energy: -618.434 where: short stacking energy: -259.481 Base-Backbone interact. energy: -0.902 local terms energy: -264.127359 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -73.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -823.094668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.094668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.094668 (E_RNA) where: Base-Base interactions energy: -558.445 where: short stacking energy: -235.840 Base-Backbone interact. energy: -0.860 local terms energy: -263.789298 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -50.989 flat angles C4'-P-C4' energy: -58.813 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -63.460 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: 236 Temperature: 1.000000 Total energy: -807.312343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.312343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.312343 (E_RNA) where: Base-Base interactions energy: -570.735 where: short stacking energy: -230.361 Base-Backbone interact. energy: 2.165 local terms energy: -238.741809 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -56.976 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: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -786.803449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.803449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.803449 (E_RNA) where: Base-Base interactions energy: -558.504 where: short stacking energy: -258.300 Base-Backbone interact. energy: 1.421 local terms energy: -229.720025 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -73.510 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: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -766.476886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.476886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.476886 (E_RNA) where: Base-Base interactions energy: -524.495 where: short stacking energy: -220.862 Base-Backbone interact. energy: -0.615 local terms energy: -241.366970 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -59.160 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: 236 Temperature: 1.150000 Total energy: -680.446148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.446148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.446148 (E_RNA) where: Base-Base interactions energy: -466.917 where: short stacking energy: -209.109 Base-Backbone interact. energy: 4.121 local terms energy: -217.650623 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -56.148 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: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -682.263832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.263832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.263832 (E_RNA) where: Base-Base interactions energy: -461.847 where: short stacking energy: -210.388 Base-Backbone interact. energy: -0.373 local terms energy: -220.043468 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -55.529 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: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -525.002581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.002581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.002581 (E_RNA) where: Base-Base interactions energy: -334.230 where: short stacking energy: -150.006 Base-Backbone interact. energy: -1.007 local terms energy: -189.764744 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -47.979 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -33.391 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: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -462.082805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.082805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.082805 (E_RNA) where: Base-Base interactions energy: -282.191 where: short stacking energy: -130.922 Base-Backbone interact. energy: -1.764 local terms energy: -178.127840 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -47.216 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -23.998 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: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -295.456053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.456053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.456053 (E_RNA) where: Base-Base interactions energy: -138.754 where: short stacking energy: -88.431 Base-Backbone interact. energy: -1.558 local terms energy: -155.143488 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -5.164 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: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -883.519582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.519582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.519582 (E_RNA) where: Base-Base interactions energy: -625.056 where: short stacking energy: -259.591 Base-Backbone interact. energy: 3.605 local terms energy: -262.069184 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -70.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -845.983354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.983354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.983354 (E_RNA) where: Base-Base interactions energy: -587.378 where: short stacking energy: -240.875 Base-Backbone interact. energy: -1.402 local terms energy: -257.202945 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -69.728 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: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -793.843997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.843997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.843997 (E_RNA) where: Base-Base interactions energy: -551.495 where: short stacking energy: -254.549 Base-Backbone interact. energy: -0.600 local terms energy: -241.748658 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -71.374 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: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -764.790574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.790574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.790574 (E_RNA) where: Base-Base interactions energy: -524.278 where: short stacking energy: -237.302 Base-Backbone interact. energy: -0.389 local terms energy: -240.123356 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -69.889 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -760.448199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.448199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.448199 (E_RNA) where: Base-Base interactions energy: -526.507 where: short stacking energy: -229.207 Base-Backbone interact. energy: -0.336 local terms energy: -233.605285 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -65.707 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: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -687.152992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.152992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.152992 (E_RNA) where: Base-Base interactions energy: -464.271 where: short stacking energy: -206.199 Base-Backbone interact. energy: -1.233 local terms energy: -221.648735 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -58.574 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: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -643.321637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.321637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.321637 (E_RNA) where: Base-Base interactions energy: -445.458 where: short stacking energy: -197.112 Base-Backbone interact. energy: 1.517 local terms energy: -199.380645 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -49.297 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: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -529.120291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.120291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.120291 (E_RNA) where: Base-Base interactions energy: -344.351 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.592 local terms energy: -184.177458 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -38.995 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: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -468.430999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.430999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.430999 (E_RNA) where: Base-Base interactions energy: -300.412 where: short stacking energy: -144.886 Base-Backbone interact. energy: 2.100 local terms energy: -170.119416 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -25.887 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: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -290.028025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.028025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.028025 (E_RNA) where: Base-Base interactions energy: -154.288 where: short stacking energy: -87.969 Base-Backbone interact. energy: 5.498 local terms energy: -141.237728 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -4.076 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: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -885.460478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.460478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.460478 (E_RNA) where: Base-Base interactions energy: -618.832 where: short stacking energy: -254.809 Base-Backbone interact. energy: -1.972 local terms energy: -264.657233 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -57.858 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -73.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -842.355269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.355269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.355269 (E_RNA) where: Base-Base interactions energy: -587.537 where: short stacking energy: -249.663 Base-Backbone interact. energy: -1.939 local terms energy: -252.878793 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -67.640 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: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -791.769292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.769292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.769292 (E_RNA) where: Base-Base interactions energy: -540.710 where: short stacking energy: -245.344 Base-Backbone interact. energy: -0.604 local terms energy: -250.454513 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -73.269 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -785.013055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.013055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.013055 (E_RNA) where: Base-Base interactions energy: -555.111 where: short stacking energy: -247.680 Base-Backbone interact. energy: -0.232 local terms energy: -229.670029 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -66.224 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: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -727.134160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.134160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.134160 (E_RNA) where: Base-Base interactions energy: -499.646 where: short stacking energy: -204.657 Base-Backbone interact. energy: -1.331 local terms energy: -226.157535 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -59.591 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: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -664.397165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.397165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.397165 (E_RNA) where: Base-Base interactions energy: -449.256 where: short stacking energy: -208.167 Base-Backbone interact. energy: -0.225 local terms energy: -214.916049 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -52.040 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: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -635.246253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.246253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.246253 (E_RNA) where: Base-Base interactions energy: -417.276 where: short stacking energy: -185.091 Base-Backbone interact. energy: -2.322 local terms energy: -215.648832 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -47.650 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: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -566.135168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.135168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.135168 (E_RNA) where: Base-Base interactions energy: -404.649 where: short stacking energy: -185.225 Base-Backbone interact. energy: -0.469 local terms energy: -161.016738 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -41.788 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: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -452.794406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.794406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.794406 (E_RNA) where: Base-Base interactions energy: -281.757 where: short stacking energy: -129.212 Base-Backbone interact. energy: 0.596 local terms energy: -171.633384 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -32.702 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: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -301.719001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.719001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.719001 (E_RNA) where: Base-Base interactions energy: -158.113 where: short stacking energy: -88.464 Base-Backbone interact. energy: -1.134 local terms energy: -142.472418 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -4.094 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: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -889.010021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.010021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.010021 (E_RNA) where: Base-Base interactions energy: -622.112 where: short stacking energy: -265.785 Base-Backbone interact. energy: -1.429 local terms energy: -265.469127 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -77.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -856.827090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.827090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.827090 (E_RNA) where: Base-Base interactions energy: -604.560 where: short stacking energy: -252.338 Base-Backbone interact. energy: -1.560 local terms energy: -250.707340 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -69.383 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: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -773.689064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.689064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.689064 (E_RNA) where: Base-Base interactions energy: -536.430 where: short stacking energy: -226.855 Base-Backbone interact. energy: -0.789 local terms energy: -236.470052 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -53.334 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -65.188 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: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -766.773897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.773897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.773897 (E_RNA) where: Base-Base interactions energy: -530.545 where: short stacking energy: -234.938 Base-Backbone interact. energy: -0.602 local terms energy: -235.626368 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -62.923 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -733.309180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.309180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.309180 (E_RNA) where: Base-Base interactions energy: -518.717 where: short stacking energy: -229.368 Base-Backbone interact. energy: 0.376 local terms energy: -214.967403 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -63.325 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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -679.222140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.222140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.222140 (E_RNA) where: Base-Base interactions energy: -472.500 where: short stacking energy: -210.205 Base-Backbone interact. energy: -0.285 local terms energy: -206.437426 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -59.689 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: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -618.649346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.649346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.649346 (E_RNA) where: Base-Base interactions energy: -417.094 where: short stacking energy: -172.398 Base-Backbone interact. energy: 0.736 local terms energy: -202.291604 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -41.943 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: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -555.122961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.122961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.122961 (E_RNA) where: Base-Base interactions energy: -343.290 where: short stacking energy: -147.353 Base-Backbone interact. energy: -1.468 local terms energy: -210.364998 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -35.464 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -439.553601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.553601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.553601 (E_RNA) where: Base-Base interactions energy: -266.491 where: short stacking energy: -125.633 Base-Backbone interact. energy: -0.271 local terms energy: -172.792155 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -28.902 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: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -313.985889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.985889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.985889 (E_RNA) where: Base-Base interactions energy: -166.294 where: short stacking energy: -88.864 Base-Backbone interact. energy: 0.057 local terms energy: -147.749221 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -8.860 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: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -872.333356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.333356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.333356 (E_RNA) where: Base-Base interactions energy: -609.647 where: short stacking energy: -254.868 Base-Backbone interact. energy: -0.147 local terms energy: -262.539532 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -74.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -845.392977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.392977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.392977 (E_RNA) where: Base-Base interactions energy: -584.478 where: short stacking energy: -236.247 Base-Backbone interact. energy: 0.003 local terms energy: -260.918513 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -66.573 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: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -819.344267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.344267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.344267 (E_RNA) where: Base-Base interactions energy: -561.208 where: short stacking energy: -244.921 Base-Backbone interact. energy: -0.178 local terms energy: -257.957784 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -69.929 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: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -743.321912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.321912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.321912 (E_RNA) where: Base-Base interactions energy: -514.132 where: short stacking energy: -228.501 Base-Backbone interact. energy: -0.112 local terms energy: -229.077569 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -58.940 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: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -757.225375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.225375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.225375 (E_RNA) where: Base-Base interactions energy: -521.221 where: short stacking energy: -222.252 Base-Backbone interact. energy: -2.999 local terms energy: -233.005643 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -61.565 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: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -667.577367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.577367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.577367 (E_RNA) where: Base-Base interactions energy: -433.064 where: short stacking energy: -195.522 Base-Backbone interact. energy: -1.271 local terms energy: -233.241554 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -54.148 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: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -552.670003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.670003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.670003 (E_RNA) where: Base-Base interactions energy: -359.951 where: short stacking energy: -183.363 Base-Backbone interact. energy: -0.649 local terms energy: -192.069992 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -47.466 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: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -623.309528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.309528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.309528 (E_RNA) where: Base-Base interactions energy: -424.730 where: short stacking energy: -190.506 Base-Backbone interact. energy: -0.218 local terms energy: -198.362222 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -52.602 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: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -455.184902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.184902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.184902 (E_RNA) where: Base-Base interactions energy: -279.383 where: short stacking energy: -133.758 Base-Backbone interact. energy: -0.789 local terms energy: -175.012970 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -27.086 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: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -302.212171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.212171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.212171 (E_RNA) where: Base-Base interactions energy: -156.633 where: short stacking energy: -78.054 Base-Backbone interact. energy: 1.429 local terms energy: -147.007527 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: 1.062 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: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -882.124402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.124402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.124402 (E_RNA) where: Base-Base interactions energy: -608.124 where: short stacking energy: -257.026 Base-Backbone interact. energy: -1.790 local terms energy: -272.210059 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -80.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -841.028642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.028642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.028642 (E_RNA) where: Base-Base interactions energy: -604.629 where: short stacking energy: -246.511 Base-Backbone interact. energy: -2.325 local terms energy: -234.074863 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -67.925 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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -801.665935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.665935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.665935 (E_RNA) where: Base-Base interactions energy: -551.927 where: short stacking energy: -243.148 Base-Backbone interact. energy: -0.100 local terms energy: -249.638920 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -66.451 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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -753.644587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.644587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.644587 (E_RNA) where: Base-Base interactions energy: -532.466 where: short stacking energy: -225.274 Base-Backbone interact. energy: -0.347 local terms energy: -220.831113 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -61.609 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: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -738.068796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.068796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.068796 (E_RNA) where: Base-Base interactions energy: -518.004 where: short stacking energy: -207.160 Base-Backbone interact. energy: -0.104 local terms energy: -219.960354 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -53.672 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: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -703.585314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.585314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.585314 (E_RNA) where: Base-Base interactions energy: -479.555 where: short stacking energy: -219.221 Base-Backbone interact. energy: -1.538 local terms energy: -222.492026 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -53.201 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -581.483300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.483300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.483300 (E_RNA) where: Base-Base interactions energy: -364.866 where: short stacking energy: -189.457 Base-Backbone interact. energy: -0.951 local terms energy: -215.665826 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -47.374 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: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -484.717074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.717074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.717074 (E_RNA) where: Base-Base interactions energy: -313.277 where: short stacking energy: -153.028 Base-Backbone interact. energy: 3.002 local terms energy: -174.442306 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -30.047 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: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -443.225894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.225894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.225894 (E_RNA) where: Base-Base interactions energy: -280.542 where: short stacking energy: -137.404 Base-Backbone interact. energy: 0.319 local terms energy: -163.003047 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -25.398 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: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -286.903325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.903325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.903325 (E_RNA) where: Base-Base interactions energy: -153.602 where: short stacking energy: -84.396 Base-Backbone interact. energy: -0.053 local terms energy: -133.248774 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: 0.851 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: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -883.580408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.580408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.580408 (E_RNA) where: Base-Base interactions energy: -615.535 where: short stacking energy: -259.719 Base-Backbone interact. energy: -0.251 local terms energy: -267.793811 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -49.663 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -43.599 tors. eta vs tors. theta energy: -75.140 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: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -848.706526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.706526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.706526 (E_RNA) where: Base-Base interactions energy: -596.153 where: short stacking energy: -249.457 Base-Backbone interact. energy: -2.134 local terms energy: -250.418845 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -68.374 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: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -814.171793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.171793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.171793 (E_RNA) where: Base-Base interactions energy: -560.198 where: short stacking energy: -255.309 Base-Backbone interact. energy: -0.153 local terms energy: -253.820477 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -77.105 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: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -759.196924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.196924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.196924 (E_RNA) where: Base-Base interactions energy: -510.316 where: short stacking energy: -226.974 Base-Backbone interact. energy: -1.050 local terms energy: -247.831395 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -40.423 tors. eta vs tors. theta energy: -62.284 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: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -743.570965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.570965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.570965 (E_RNA) where: Base-Base interactions energy: -515.403 where: short stacking energy: -210.825 Base-Backbone interact. energy: -0.857 local terms energy: -227.310640 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -58.944 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -677.949184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.949184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.949184 (E_RNA) where: Base-Base interactions energy: -459.721 where: short stacking energy: -222.504 Base-Backbone interact. energy: -0.250 local terms energy: -217.978761 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -60.299 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: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -555.806178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.806178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.806178 (E_RNA) where: Base-Base interactions energy: -345.105 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.488 local terms energy: -210.213220 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -49.217 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: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -505.186355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.186355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.186355 (E_RNA) where: Base-Base interactions energy: -315.353 where: short stacking energy: -134.007 Base-Backbone interact. energy: -0.935 local terms energy: -188.898418 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -27.891 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: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -369.483959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.483959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.483959 (E_RNA) where: Base-Base interactions energy: -210.785 where: short stacking energy: -121.972 Base-Backbone interact. energy: 1.148 local terms energy: -159.847025 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -10.954 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: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -309.260525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.260525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.260525 (E_RNA) where: Base-Base interactions energy: -159.671 where: short stacking energy: -88.441 Base-Backbone interact. energy: 1.966 local terms energy: -151.554575 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -9.566 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: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -894.351892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.351892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.351892 (E_RNA) where: Base-Base interactions energy: -633.005 where: short stacking energy: -265.686 Base-Backbone interact. energy: 0.814 local terms energy: -262.161666 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -75.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -859.315324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.315324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.315324 (E_RNA) where: Base-Base interactions energy: -595.315 where: short stacking energy: -235.614 Base-Backbone interact. energy: 2.519 local terms energy: -266.519354 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -72.281 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -795.465839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.465839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.465839 (E_RNA) where: Base-Base interactions energy: -533.494 where: short stacking energy: -245.647 Base-Backbone interact. energy: -0.354 local terms energy: -261.618179 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -57.279 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -70.222 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: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -733.639635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.639635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.639635 (E_RNA) where: Base-Base interactions energy: -513.852 where: short stacking energy: -228.110 Base-Backbone interact. energy: -0.402 local terms energy: -219.385474 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -64.239 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: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -735.193503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.193503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.193503 (E_RNA) where: Base-Base interactions energy: -508.911 where: short stacking energy: -209.716 Base-Backbone interact. energy: -1.150 local terms energy: -225.133162 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -61.909 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: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -685.285471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.285471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.285471 (E_RNA) where: Base-Base interactions energy: -474.174 where: short stacking energy: -218.833 Base-Backbone interact. energy: -0.888 local terms energy: -210.223335 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -44.395 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -58.241 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: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -538.068423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.068423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.068423 (E_RNA) where: Base-Base interactions energy: -363.854 where: short stacking energy: -171.636 Base-Backbone interact. energy: -1.340 local terms energy: -172.874453 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -36.195 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: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -508.850257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.850257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.850257 (E_RNA) where: Base-Base interactions energy: -322.593 where: short stacking energy: -149.787 Base-Backbone interact. energy: -0.011 local terms energy: -186.246245 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -25.331 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: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -335.698062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.698062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.698062 (E_RNA) where: Base-Base interactions energy: -180.222 where: short stacking energy: -88.341 Base-Backbone interact. energy: -1.079 local terms energy: -154.396747 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -11.362 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: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -310.938561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.938561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.938561 (E_RNA) where: Base-Base interactions energy: -168.347 where: short stacking energy: -100.908 Base-Backbone interact. energy: -0.093 local terms energy: -142.498147 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -12.715 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: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -877.242541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.242541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.242541 (E_RNA) where: Base-Base interactions energy: -607.754 where: short stacking energy: -250.607 Base-Backbone interact. energy: -1.719 local terms energy: -267.769381 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -76.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -861.840086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.840086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.840086 (E_RNA) where: Base-Base interactions energy: -594.543 where: short stacking energy: -246.312 Base-Backbone interact. energy: -3.397 local terms energy: -263.900190 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -54.146 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -75.831 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: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -794.896136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.896136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.896136 (E_RNA) where: Base-Base interactions energy: -551.517 where: short stacking energy: -238.774 Base-Backbone interact. energy: -2.053 local terms energy: -241.325719 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -60.421 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: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -744.554452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.554452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.554452 (E_RNA) where: Base-Base interactions energy: -518.980 where: short stacking energy: -220.666 Base-Backbone interact. energy: -1.939 local terms energy: -223.635638 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -58.837 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -723.307468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.307468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.307468 (E_RNA) where: Base-Base interactions energy: -485.943 where: short stacking energy: -196.265 Base-Backbone interact. energy: -0.252 local terms energy: -237.112268 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -56.509 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: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -641.409835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.409835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.409835 (E_RNA) where: Base-Base interactions energy: -431.289 where: short stacking energy: -187.838 Base-Backbone interact. energy: -1.784 local terms energy: -208.336601 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -39.045 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: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -525.847309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.847309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.847309 (E_RNA) where: Base-Base interactions energy: -342.547 where: short stacking energy: -166.271 Base-Backbone interact. energy: -1.341 local terms energy: -181.959343 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -34.029 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: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -485.145074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.145074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.145074 (E_RNA) where: Base-Base interactions energy: -292.451 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.250 local terms energy: -192.444658 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -37.433 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: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -346.098047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.098047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.098047 (E_RNA) where: Base-Base interactions energy: -173.341 where: short stacking energy: -103.424 Base-Backbone interact. energy: -0.904 local terms energy: -171.852286 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -11.961 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: 244 Temperature: 1.350000 Total energy: -386.042392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.042392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.042392 (E_RNA) where: Base-Base interactions energy: -236.940 where: short stacking energy: -104.083 Base-Backbone interact. energy: -0.845 local terms energy: -148.256840 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -17.184 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: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -873.529282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.529282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.529282 (E_RNA) where: Base-Base interactions energy: -610.338 where: short stacking energy: -234.695 Base-Backbone interact. energy: -2.035 local terms energy: -261.155481 where: bonds (distance) C4'-P energy: -54.057 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -69.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -875.111496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.111496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.111496 (E_RNA) where: Base-Base interactions energy: -614.741 where: short stacking energy: -260.392 Base-Backbone interact. energy: -1.277 local terms energy: -259.094293 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -75.915 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: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -806.077231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.077231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.077231 (E_RNA) where: Base-Base interactions energy: -550.350 where: short stacking energy: -235.578 Base-Backbone interact. energy: -1.594 local terms energy: -254.133337 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -66.750 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: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -745.033214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.033214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.033214 (E_RNA) where: Base-Base interactions energy: -512.685 where: short stacking energy: -212.446 Base-Backbone interact. energy: -0.839 local terms energy: -231.509859 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -58.987 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: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -735.885451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.885451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.885451 (E_RNA) where: Base-Base interactions energy: -505.501 where: short stacking energy: -227.032 Base-Backbone interact. energy: -0.578 local terms energy: -229.807094 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -68.883 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: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -650.373042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.373042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.373042 (E_RNA) where: Base-Base interactions energy: -439.545 where: short stacking energy: -194.830 Base-Backbone interact. energy: -1.799 local terms energy: -209.029539 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -47.230 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: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -548.709078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.709078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.709078 (E_RNA) where: Base-Base interactions energy: -345.679 where: short stacking energy: -146.729 Base-Backbone interact. energy: -1.085 local terms energy: -201.945644 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -37.104 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: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -481.511202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.511202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.511202 (E_RNA) where: Base-Base interactions energy: -317.690 where: short stacking energy: -146.842 Base-Backbone interact. energy: -0.657 local terms energy: -163.164697 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -28.720 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: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -368.180116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.180116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.180116 (E_RNA) where: Base-Base interactions energy: -203.732 where: short stacking energy: -112.259 Base-Backbone interact. energy: -0.856 local terms energy: -163.592165 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -20.052 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: 245 Temperature: 1.350000 Total energy: -408.377391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.377391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.377391 (E_RNA) where: Base-Base interactions energy: -239.778 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.246 local terms energy: -168.352884 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -46.445 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -24.861 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: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -886.291584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.291584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.291584 (E_RNA) where: Base-Base interactions energy: -627.649 where: short stacking energy: -243.725 Base-Backbone interact. energy: -0.030 local terms energy: -258.612621 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -48.880 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -69.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -867.298791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.298791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.298791 (E_RNA) where: Base-Base interactions energy: -618.284 where: short stacking energy: -258.403 Base-Backbone interact. energy: -1.699 local terms energy: -247.315629 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -71.025 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: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -787.305924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.305924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.305924 (E_RNA) where: Base-Base interactions energy: -538.051 where: short stacking energy: -236.309 Base-Backbone interact. energy: -3.649 local terms energy: -245.606086 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -71.659 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: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -752.026798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.026798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.026798 (E_RNA) where: Base-Base interactions energy: -517.610 where: short stacking energy: -214.625 Base-Backbone interact. energy: 0.414 local terms energy: -234.830155 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -58.960 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: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -725.426114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.426114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.426114 (E_RNA) where: Base-Base interactions energy: -495.468 where: short stacking energy: -209.073 Base-Backbone interact. energy: -1.003 local terms energy: -228.955015 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -60.957 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: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -696.687836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.687836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.687836 (E_RNA) where: Base-Base interactions energy: -471.564 where: short stacking energy: -212.597 Base-Backbone interact. energy: -1.342 local terms energy: -223.781897 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -64.010 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: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -544.788909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.788909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.788909 (E_RNA) where: Base-Base interactions energy: -358.707 where: short stacking energy: -162.515 Base-Backbone interact. energy: -1.463 local terms energy: -184.618525 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -44.792 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: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -479.014721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.014721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.014721 (E_RNA) where: Base-Base interactions energy: -303.763 where: short stacking energy: -148.984 Base-Backbone interact. energy: 1.370 local terms energy: -176.621348 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -28.187 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: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -405.988712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.988712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.988712 (E_RNA) where: Base-Base interactions energy: -245.587 where: short stacking energy: -101.932 Base-Backbone interact. energy: 1.839 local terms energy: -162.240845 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -20.299 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: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -338.069669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.069669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.069669 (E_RNA) where: Base-Base interactions energy: -154.002 where: short stacking energy: -87.222 Base-Backbone interact. energy: -0.871 local terms energy: -183.196724 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -25.480 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: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -887.027495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.027495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.027495 (E_RNA) where: Base-Base interactions energy: -625.693 where: short stacking energy: -242.662 Base-Backbone interact. energy: -2.124 local terms energy: -259.210013 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -71.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -870.072203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.072203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.072203 (E_RNA) where: Base-Base interactions energy: -621.653 where: short stacking energy: -252.436 Base-Backbone interact. energy: -1.249 local terms energy: -247.170473 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -71.956 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: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -806.142778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.142778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.142778 (E_RNA) where: Base-Base interactions energy: -559.481 where: short stacking energy: -233.553 Base-Backbone interact. energy: -0.106 local terms energy: -246.555697 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -69.171 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: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -766.560431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.560431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.560431 (E_RNA) where: Base-Base interactions energy: -522.008 where: short stacking energy: -236.357 Base-Backbone interact. energy: -0.530 local terms energy: -244.021965 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -68.365 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: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -734.513219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.513219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.513219 (E_RNA) where: Base-Base interactions energy: -507.785 where: short stacking energy: -214.026 Base-Backbone interact. energy: -1.413 local terms energy: -225.314822 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -61.384 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: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -686.071242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.071242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.071242 (E_RNA) where: Base-Base interactions energy: -450.803 where: short stacking energy: -211.484 Base-Backbone interact. energy: -0.864 local terms energy: -234.404337 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -61.990 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: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -562.442875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.442875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.442875 (E_RNA) where: Base-Base interactions energy: -364.292 where: short stacking energy: -173.800 Base-Backbone interact. energy: -0.626 local terms energy: -197.525084 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -46.121 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: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -454.873660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.873660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.873660 (E_RNA) where: Base-Base interactions energy: -289.169 where: short stacking energy: -139.561 Base-Backbone interact. energy: -0.565 local terms energy: -165.139430 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -32.341 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: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -415.514028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.514028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.514028 (E_RNA) where: Base-Base interactions energy: -239.946 where: short stacking energy: -114.505 Base-Backbone interact. energy: -2.453 local terms energy: -173.115340 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -19.440 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: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -333.072464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.072464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.072464 (E_RNA) where: Base-Base interactions energy: -179.454 where: short stacking energy: -88.897 Base-Backbone interact. energy: 2.438 local terms energy: -156.056420 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -10.850 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: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -897.789741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.789741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.789741 (E_RNA) where: Base-Base interactions energy: -631.769 where: short stacking energy: -243.446 Base-Backbone interact. energy: -1.179 local terms energy: -264.841779 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -72.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -851.590198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.590198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.590198 (E_RNA) where: Base-Base interactions energy: -598.923 where: short stacking energy: -238.994 Base-Backbone interact. energy: 0.127 local terms energy: -252.794131 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -72.457 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: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -799.851066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.851066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.851066 (E_RNA) where: Base-Base interactions energy: -547.661 where: short stacking energy: -254.207 Base-Backbone interact. energy: -0.420 local terms energy: -251.769866 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -43.022 tors. eta vs tors. theta energy: -68.988 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: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -743.500171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.500171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.500171 (E_RNA) where: Base-Base interactions energy: -509.433 where: short stacking energy: -201.394 Base-Backbone interact. energy: -0.152 local terms energy: -233.915164 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -66.294 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: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -724.463236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.463236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.463236 (E_RNA) where: Base-Base interactions energy: -489.656 where: short stacking energy: -204.031 Base-Backbone interact. energy: -0.427 local terms energy: -234.380560 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -60.024 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: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -672.731901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.731901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.731901 (E_RNA) where: Base-Base interactions energy: -437.923 where: short stacking energy: -205.663 Base-Backbone interact. energy: -0.548 local terms energy: -234.261861 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -56.330 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: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -564.743302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.743302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.743302 (E_RNA) where: Base-Base interactions energy: -354.928 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.303 local terms energy: -209.512398 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -44.706 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: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -455.844391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.844391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.844391 (E_RNA) where: Base-Base interactions energy: -280.872 where: short stacking energy: -128.969 Base-Backbone interact. energy: 2.631 local terms energy: -177.602785 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -21.600 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: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -406.275135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.275135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.275135 (E_RNA) where: Base-Base interactions energy: -251.147 where: short stacking energy: -123.190 Base-Backbone interact. energy: -0.706 local terms energy: -154.422219 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -24.192 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: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -347.845091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.845091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.845091 (E_RNA) where: Base-Base interactions energy: -210.545 where: short stacking energy: -117.433 Base-Backbone interact. energy: -0.150 local terms energy: -137.149666 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -16.870 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: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -875.750139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.750139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.750139 (E_RNA) where: Base-Base interactions energy: -614.676 where: short stacking energy: -240.271 Base-Backbone interact. energy: 3.008 local terms energy: -264.081690 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -70.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -866.337734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.337734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.337734 (E_RNA) where: Base-Base interactions energy: -609.993 where: short stacking energy: -259.791 Base-Backbone interact. energy: -1.869 local terms energy: -254.475398 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -73.398 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: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -789.319796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.319796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.319796 (E_RNA) where: Base-Base interactions energy: -550.476 where: short stacking energy: -241.845 Base-Backbone interact. energy: -0.287 local terms energy: -238.556527 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -76.804 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -754.394582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.394582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.394582 (E_RNA) where: Base-Base interactions energy: -519.992 where: short stacking energy: -236.821 Base-Backbone interact. energy: -1.038 local terms energy: -233.364917 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -65.235 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: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -740.104348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.104348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.104348 (E_RNA) where: Base-Base interactions energy: -501.937 where: short stacking energy: -209.581 Base-Backbone interact. energy: -1.078 local terms energy: -237.088639 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -69.250 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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -694.638884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.638884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.638884 (E_RNA) where: Base-Base interactions energy: -479.500 where: short stacking energy: -210.313 Base-Backbone interact. energy: 0.257 local terms energy: -215.395412 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -61.129 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: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -528.910258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.910258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.910258 (E_RNA) where: Base-Base interactions energy: -328.582 where: short stacking energy: -153.779 Base-Backbone interact. energy: -0.653 local terms energy: -199.676112 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -36.388 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: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -404.463298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.463298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.463298 (E_RNA) where: Base-Base interactions energy: -209.829 where: short stacking energy: -117.320 Base-Backbone interact. energy: -0.599 local terms energy: -194.034729 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -28.496 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: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -431.100259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.100259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.100259 (E_RNA) where: Base-Base interactions energy: -265.312 where: short stacking energy: -112.900 Base-Backbone interact. energy: -1.439 local terms energy: -164.349295 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -18.716 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: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -338.739120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.739120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.739120 (E_RNA) where: Base-Base interactions energy: -186.741 where: short stacking energy: -92.546 Base-Backbone interact. energy: -0.508 local terms energy: -151.490040 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -44.985 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -6.788 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: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -877.740288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.740288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.740288 (E_RNA) where: Base-Base interactions energy: -623.348 where: short stacking energy: -246.587 Base-Backbone interact. energy: -1.460 local terms energy: -252.932642 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -42.967 tors. eta vs tors. theta energy: -66.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -866.612930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.612930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.612930 (E_RNA) where: Base-Base interactions energy: -613.358 where: short stacking energy: -244.596 Base-Backbone interact. energy: -0.652 local terms energy: -252.603449 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -65.869 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -807.291660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.291660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.291660 (E_RNA) where: Base-Base interactions energy: -544.270 where: short stacking energy: -243.767 Base-Backbone interact. energy: -2.032 local terms energy: -260.989349 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -53.447 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -78.265 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: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -751.609456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.609456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.609456 (E_RNA) where: Base-Base interactions energy: -510.232 where: short stacking energy: -222.595 Base-Backbone interact. energy: -1.781 local terms energy: -239.596799 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -59.205 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: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -707.903792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.903792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.903792 (E_RNA) where: Base-Base interactions energy: -472.630 where: short stacking energy: -213.450 Base-Backbone interact. energy: -1.554 local terms energy: -233.720526 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -64.607 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: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -701.400450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.400450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.400450 (E_RNA) where: Base-Base interactions energy: -473.745 where: short stacking energy: -200.361 Base-Backbone interact. energy: -1.019 local terms energy: -226.636241 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -54.575 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: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -550.959847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.959847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.959847 (E_RNA) where: Base-Base interactions energy: -370.772 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.572 local terms energy: -179.615386 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -31.707 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: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -398.487984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.487984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.487984 (E_RNA) where: Base-Base interactions energy: -222.536 where: short stacking energy: -132.844 Base-Backbone interact. energy: 0.168 local terms energy: -176.119450 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -22.224 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: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -461.741091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.741091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.741091 (E_RNA) where: Base-Base interactions energy: -285.834 where: short stacking energy: -130.821 Base-Backbone interact. energy: -0.939 local terms energy: -174.967707 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -32.810 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: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -299.428325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.428325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.428325 (E_RNA) where: Base-Base interactions energy: -153.947 where: short stacking energy: -84.832 Base-Backbone interact. energy: -1.792 local terms energy: -143.689194 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -3.615 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: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -880.132794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.132794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.132794 (E_RNA) where: Base-Base interactions energy: -621.611 where: short stacking energy: -253.503 Base-Backbone interact. energy: 0.408 local terms energy: -258.928978 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -70.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -845.270083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.270083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.270083 (E_RNA) where: Base-Base interactions energy: -602.744 where: short stacking energy: -252.189 Base-Backbone interact. energy: -1.037 local terms energy: -241.489940 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -71.265 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: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -800.277202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.277202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.277202 (E_RNA) where: Base-Base interactions energy: -544.635 where: short stacking energy: -248.768 Base-Backbone interact. energy: 0.982 local terms energy: -256.623794 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -74.839 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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -740.147703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.147703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.147703 (E_RNA) where: Base-Base interactions energy: -492.279 where: short stacking energy: -225.796 Base-Backbone interact. energy: -0.868 local terms energy: -247.000794 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -55.521 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -68.418 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: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -689.495033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.495033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.495033 (E_RNA) where: Base-Base interactions energy: -469.906 where: short stacking energy: -199.732 Base-Backbone interact. energy: -0.606 local terms energy: -218.983314 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -49.380 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: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -733.559078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.559078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.559078 (E_RNA) where: Base-Base interactions energy: -500.538 where: short stacking energy: -219.899 Base-Backbone interact. energy: 0.316 local terms energy: -233.336922 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -68.814 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: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -592.548328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.548328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.548328 (E_RNA) where: Base-Base interactions energy: -391.457 where: short stacking energy: -176.148 Base-Backbone interact. energy: -0.938 local terms energy: -200.153046 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -43.198 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: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -482.515901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.515901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.515901 (E_RNA) where: Base-Base interactions energy: -300.484 where: short stacking energy: -146.259 Base-Backbone interact. energy: 0.527 local terms energy: -182.559236 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -30.512 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: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -380.363596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.363596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.363596 (E_RNA) where: Base-Base interactions energy: -222.732 where: short stacking energy: -101.855 Base-Backbone interact. energy: -0.912 local terms energy: -156.718707 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -21.793 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: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -327.781392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.781392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.781392 (E_RNA) where: Base-Base interactions energy: -177.396 where: short stacking energy: -101.351 Base-Backbone interact. energy: -0.269 local terms energy: -150.116364 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -19.460 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: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -885.779340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.779340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.779340 (E_RNA) where: Base-Base interactions energy: -620.610 where: short stacking energy: -246.741 Base-Backbone interact. energy: 0.418 local terms energy: -265.586857 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -75.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -849.885382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.885382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.885382 (E_RNA) where: Base-Base interactions energy: -617.150 where: short stacking energy: -237.562 Base-Backbone interact. energy: -0.536 local terms energy: -232.199463 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -64.424 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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -805.700566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.700566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.700566 (E_RNA) where: Base-Base interactions energy: -550.389 where: short stacking energy: -232.854 Base-Backbone interact. energy: -0.699 local terms energy: -254.611869 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -73.063 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: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -741.406239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.406239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.406239 (E_RNA) where: Base-Base interactions energy: -492.790 where: short stacking energy: -246.051 Base-Backbone interact. energy: -0.608 local terms energy: -248.008544 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -74.880 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: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -745.542564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.542564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.542564 (E_RNA) where: Base-Base interactions energy: -516.853 where: short stacking energy: -229.972 Base-Backbone interact. energy: 4.950 local terms energy: -233.640416 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -67.977 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: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -698.671183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.671183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.671183 (E_RNA) where: Base-Base interactions energy: -475.291 where: short stacking energy: -215.610 Base-Backbone interact. energy: 0.608 local terms energy: -223.988202 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -41.510 tors. eta vs tors. theta energy: -50.766 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: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -590.404434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.404434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.404434 (E_RNA) where: Base-Base interactions energy: -393.195 where: short stacking energy: -186.680 Base-Backbone interact. energy: -1.215 local terms energy: -195.994235 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -45.847 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -479.360713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.360713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.360713 (E_RNA) where: Base-Base interactions energy: -313.304 where: short stacking energy: -152.732 Base-Backbone interact. energy: -0.661 local terms energy: -165.395823 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -32.112 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: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -370.944074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.944074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.944074 (E_RNA) where: Base-Base interactions energy: -212.594 where: short stacking energy: -111.907 Base-Backbone interact. energy: 1.470 local terms energy: -159.819975 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -21.796 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: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -290.495873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.495873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.495873 (E_RNA) where: Base-Base interactions energy: -153.625 where: short stacking energy: -94.905 Base-Backbone interact. energy: 0.893 local terms energy: -137.764186 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -16.377 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: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -876.905291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.905291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.905291 (E_RNA) where: Base-Base interactions energy: -615.004 where: short stacking energy: -255.955 Base-Backbone interact. energy: -0.780 local terms energy: -261.121914 where: bonds (distance) C4'-P energy: -54.849 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -71.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -857.530841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.530841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.530841 (E_RNA) where: Base-Base interactions energy: -613.407 where: short stacking energy: -246.598 Base-Backbone interact. energy: -3.211 local terms energy: -240.913222 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -73.231 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: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -805.457976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.457976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.457976 (E_RNA) where: Base-Base interactions energy: -549.005 where: short stacking energy: -252.195 Base-Backbone interact. energy: -0.020 local terms energy: -256.432819 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -76.578 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: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -729.436806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.436806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.436806 (E_RNA) where: Base-Base interactions energy: -474.756 where: short stacking energy: -238.687 Base-Backbone interact. energy: -1.081 local terms energy: -253.599058 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -69.127 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: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -774.579019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.579019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.579019 (E_RNA) where: Base-Base interactions energy: -513.900 where: short stacking energy: -219.151 Base-Backbone interact. energy: -0.331 local terms energy: -260.348503 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -70.588 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: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -707.458024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.458024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.458024 (E_RNA) where: Base-Base interactions energy: -497.022 where: short stacking energy: -200.147 Base-Backbone interact. energy: -0.233 local terms energy: -210.203916 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -56.148 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: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -591.489893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.489893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.489893 (E_RNA) where: Base-Base interactions energy: -384.458 where: short stacking energy: -174.256 Base-Backbone interact. energy: -0.434 local terms energy: -206.598086 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -41.303 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: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -476.725671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.725671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.725671 (E_RNA) where: Base-Base interactions energy: -282.865 where: short stacking energy: -129.435 Base-Backbone interact. energy: 0.257 local terms energy: -194.118064 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -25.938 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: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -373.098852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.098852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.098852 (E_RNA) where: Base-Base interactions energy: -217.206 where: short stacking energy: -99.101 Base-Backbone interact. energy: 2.441 local terms energy: -158.334698 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -7.647 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: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -374.922451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.922451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.922451 (E_RNA) where: Base-Base interactions energy: -218.814 where: short stacking energy: -114.383 Base-Backbone interact. energy: 0.016 local terms energy: -156.124630 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -17.519 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: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -885.394129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.394129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.394129 (E_RNA) where: Base-Base interactions energy: -625.280 where: short stacking energy: -270.750 Base-Backbone interact. energy: -1.683 local terms energy: -258.431165 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -71.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -868.908890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.908890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.908890 (E_RNA) where: Base-Base interactions energy: -616.860 where: short stacking energy: -254.460 Base-Backbone interact. energy: -0.446 local terms energy: -251.602759 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -73.227 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: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -799.736953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.736953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.736953 (E_RNA) where: Base-Base interactions energy: -543.779 where: short stacking energy: -239.944 Base-Backbone interact. energy: -0.844 local terms energy: -255.113539 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -67.810 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: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -716.103504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.103504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.103504 (E_RNA) where: Base-Base interactions energy: -479.282 where: short stacking energy: -220.351 Base-Backbone interact. energy: -0.466 local terms energy: -236.356014 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -66.827 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: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -741.031944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.031944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.031944 (E_RNA) where: Base-Base interactions energy: -516.553 where: short stacking energy: -228.401 Base-Backbone interact. energy: -0.168 local terms energy: -224.310707 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -66.919 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: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -680.170251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.170251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.170251 (E_RNA) where: Base-Base interactions energy: -467.252 where: short stacking energy: -204.889 Base-Backbone interact. energy: -0.807 local terms energy: -212.111426 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -58.059 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: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -568.660063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.660063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.660063 (E_RNA) where: Base-Base interactions energy: -364.306 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.072 local terms energy: -204.282917 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -45.044 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -45.698 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: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -469.964380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.964380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.964380 (E_RNA) where: Base-Base interactions energy: -273.961 where: short stacking energy: -128.294 Base-Backbone interact. energy: -0.923 local terms energy: -195.080960 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -23.969 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: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -397.043402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.043402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.043402 (E_RNA) where: Base-Base interactions energy: -227.492 where: short stacking energy: -123.173 Base-Backbone interact. energy: -0.545 local terms energy: -169.006651 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -16.857 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: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -352.756642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.756642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.756642 (E_RNA) where: Base-Base interactions energy: -209.432 where: short stacking energy: -106.366 Base-Backbone interact. energy: 0.005 local terms energy: -143.328894 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -17.763 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: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -893.661468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.661468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.661468 (E_RNA) where: Base-Base interactions energy: -629.819 where: short stacking energy: -256.042 Base-Backbone interact. energy: -1.064 local terms energy: -262.778952 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -75.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -866.313914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.313914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.313914 (E_RNA) where: Base-Base interactions energy: -598.658 where: short stacking energy: -248.740 Base-Backbone interact. energy: -1.210 local terms energy: -266.445904 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -56.485 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -69.255 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -805.511717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.511717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.511717 (E_RNA) where: Base-Base interactions energy: -545.609 where: short stacking energy: -236.920 Base-Backbone interact. energy: 1.165 local terms energy: -261.067967 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -75.398 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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -748.328624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.328624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.328624 (E_RNA) where: Base-Base interactions energy: -505.548 where: short stacking energy: -223.179 Base-Backbone interact. energy: -0.784 local terms energy: -241.997119 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -52.385 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -64.670 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: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -701.425475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.425475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.425475 (E_RNA) where: Base-Base interactions energy: -466.941 where: short stacking energy: -218.705 Base-Backbone interact. energy: -2.024 local terms energy: -232.459893 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -63.597 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: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -686.798469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.798469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.798469 (E_RNA) where: Base-Base interactions energy: -450.320 where: short stacking energy: -189.466 Base-Backbone interact. energy: -0.241 local terms energy: -236.237276 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -53.048 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: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -581.618127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.618127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.618127 (E_RNA) where: Base-Base interactions energy: -393.763 where: short stacking energy: -187.188 Base-Backbone interact. energy: -0.862 local terms energy: -186.992408 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -50.689 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -477.849940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.849940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.849940 (E_RNA) where: Base-Base interactions energy: -312.432 where: short stacking energy: -138.493 Base-Backbone interact. energy: -0.073 local terms energy: -165.345078 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -24.212 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: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -405.720868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.720868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.720868 (E_RNA) where: Base-Base interactions energy: -239.374 where: short stacking energy: -109.023 Base-Backbone interact. energy: -1.464 local terms energy: -164.882669 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -8.642 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: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -340.779253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.779253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.779253 (E_RNA) where: Base-Base interactions energy: -194.299 where: short stacking energy: -109.066 Base-Backbone interact. energy: -1.201 local terms energy: -145.278802 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -11.652 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: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -875.560246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.560246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.560246 (E_RNA) where: Base-Base interactions energy: -618.878 where: short stacking energy: -242.926 Base-Backbone interact. energy: -0.599 local terms energy: -256.083672 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -51.867 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -72.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -848.530731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.530731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.530731 (E_RNA) where: Base-Base interactions energy: -606.458 where: short stacking energy: -234.352 Base-Backbone interact. energy: -0.614 local terms energy: -241.458681 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -66.029 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: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -807.951528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.951528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.951528 (E_RNA) where: Base-Base interactions energy: -542.074 where: short stacking energy: -239.250 Base-Backbone interact. energy: -1.198 local terms energy: -264.679890 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -70.123 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: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -785.846289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.846289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.846289 (E_RNA) where: Base-Base interactions energy: -536.577 where: short stacking energy: -232.672 Base-Backbone interact. energy: -1.676 local terms energy: -247.594002 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -65.730 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: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -687.740547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.740547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.740547 (E_RNA) where: Base-Base interactions energy: -457.094 where: short stacking energy: -206.865 Base-Backbone interact. energy: 0.819 local terms energy: -231.465212 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -56.650 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: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -670.405987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.405987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.405987 (E_RNA) where: Base-Base interactions energy: -454.101 where: short stacking energy: -197.116 Base-Backbone interact. energy: -0.986 local terms energy: -215.318935 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -48.495 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: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -565.073885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.073885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.073885 (E_RNA) where: Base-Base interactions energy: -363.046 where: short stacking energy: -183.139 Base-Backbone interact. energy: 1.591 local terms energy: -203.618774 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -48.756 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: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -506.583070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.583070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.583070 (E_RNA) where: Base-Base interactions energy: -315.122 where: short stacking energy: -148.060 Base-Backbone interact. energy: 0.811 local terms energy: -192.271746 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -38.704 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: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -431.666589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.666589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.666589 (E_RNA) where: Base-Base interactions energy: -266.463 where: short stacking energy: -132.561 Base-Backbone interact. energy: 1.549 local terms energy: -166.752220 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -13.367 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: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -373.723942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.723942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.723942 (E_RNA) where: Base-Base interactions energy: -209.557 where: short stacking energy: -94.322 Base-Backbone interact. energy: -1.077 local terms energy: -163.090171 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -10.753 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: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -875.184311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.184311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.184311 (E_RNA) where: Base-Base interactions energy: -618.723 where: short stacking energy: -253.937 Base-Backbone interact. energy: 1.393 local terms energy: -257.854148 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -68.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -867.793158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.793158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.793158 (E_RNA) where: Base-Base interactions energy: -611.824 where: short stacking energy: -258.400 Base-Backbone interact. energy: -1.972 local terms energy: -253.996911 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -72.105 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: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -816.329487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.329487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.329487 (E_RNA) where: Base-Base interactions energy: -559.041 where: short stacking energy: -245.149 Base-Backbone interact. energy: -0.538 local terms energy: -256.750339 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -72.901 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: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -751.726383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.726383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.726383 (E_RNA) where: Base-Base interactions energy: -515.851 where: short stacking energy: -228.248 Base-Backbone interact. energy: -0.399 local terms energy: -235.476967 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -67.625 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: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -680.918862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.918862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.918862 (E_RNA) where: Base-Base interactions energy: -457.758 where: short stacking energy: -196.066 Base-Backbone interact. energy: -1.421 local terms energy: -221.739783 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -48.674 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: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -658.040031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.040031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.040031 (E_RNA) where: Base-Base interactions energy: -432.083 where: short stacking energy: -194.992 Base-Backbone interact. energy: 0.431 local terms energy: -226.387625 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -55.635 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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -557.987450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.987450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.987450 (E_RNA) where: Base-Base interactions energy: -357.749 where: short stacking energy: -175.855 Base-Backbone interact. energy: 0.482 local terms energy: -200.720188 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -41.293 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: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -476.133100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.133100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.133100 (E_RNA) where: Base-Base interactions energy: -293.027 where: short stacking energy: -103.376 Base-Backbone interact. energy: 0.578 local terms energy: -183.683611 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -22.387 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: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -481.568557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.568557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.568557 (E_RNA) where: Base-Base interactions energy: -289.472 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.462 local terms energy: -191.634865 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -38.848 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: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -325.743277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.743277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.743277 (E_RNA) where: Base-Base interactions energy: -195.834 where: short stacking energy: -99.717 Base-Backbone interact. energy: -0.219 local terms energy: -129.690035 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -2.494 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: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -883.461088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.461088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.461088 (E_RNA) where: Base-Base interactions energy: -627.123 where: short stacking energy: -250.585 Base-Backbone interact. energy: -1.376 local terms energy: -254.962330 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -57.354 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -68.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -870.325171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.325171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.325171 (E_RNA) where: Base-Base interactions energy: -613.145 where: short stacking energy: -253.130 Base-Backbone interact. energy: -0.848 local terms energy: -256.332032 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -70.623 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: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -834.595807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.595807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.595807 (E_RNA) where: Base-Base interactions energy: -565.687 where: short stacking energy: -250.202 Base-Backbone interact. energy: -0.885 local terms energy: -268.023890 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -79.172 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: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -752.097745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.097745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.097745 (E_RNA) where: Base-Base interactions energy: -508.247 where: short stacking energy: -233.304 Base-Backbone interact. energy: -0.174 local terms energy: -243.676595 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -64.218 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: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -688.307628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.307628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.307628 (E_RNA) where: Base-Base interactions energy: -462.487 where: short stacking energy: -221.478 Base-Backbone interact. energy: -2.105 local terms energy: -223.715940 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -58.703 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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -656.615732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.615732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.615732 (E_RNA) where: Base-Base interactions energy: -456.210 where: short stacking energy: -201.314 Base-Backbone interact. energy: -0.033 local terms energy: -200.373564 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -49.310 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: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -544.671799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.671799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.671799 (E_RNA) where: Base-Base interactions energy: -345.518 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.209 local terms energy: -198.945330 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -45.813 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: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -489.926657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.926657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.926657 (E_RNA) where: Base-Base interactions energy: -314.058 where: short stacking energy: -159.803 Base-Backbone interact. energy: 2.352 local terms energy: -178.220884 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -33.253 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: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -472.286554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.286554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.286554 (E_RNA) where: Base-Base interactions energy: -292.676 where: short stacking energy: -133.933 Base-Backbone interact. energy: -0.804 local terms energy: -178.806466 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -24.610 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: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -340.335248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.335248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.335248 (E_RNA) where: Base-Base interactions energy: -193.187 where: short stacking energy: -99.387 Base-Backbone interact. energy: -0.779 local terms energy: -146.368643 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -20.277 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: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -891.079841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.079841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.079841 (E_RNA) where: Base-Base interactions energy: -631.948 where: short stacking energy: -245.808 Base-Backbone interact. energy: -0.521 local terms energy: -258.610714 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -49.059 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -71.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -852.667688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.667688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.667688 (E_RNA) where: Base-Base interactions energy: -605.270 where: short stacking energy: -243.158 Base-Backbone interact. energy: 0.512 local terms energy: -247.909379 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -65.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -801.173413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.173413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.173413 (E_RNA) where: Base-Base interactions energy: -542.637 where: short stacking energy: -243.001 Base-Backbone interact. energy: -0.585 local terms energy: -257.950921 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -73.706 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: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -739.966982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.966982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.966982 (E_RNA) where: Base-Base interactions energy: -501.112 where: short stacking energy: -226.941 Base-Backbone interact. energy: 2.457 local terms energy: -241.312567 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -61.500 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: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -723.285381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.285381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.285381 (E_RNA) where: Base-Base interactions energy: -493.382 where: short stacking energy: -244.080 Base-Backbone interact. energy: -0.290 local terms energy: -229.613544 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -67.058 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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -700.575935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.575935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.575935 (E_RNA) where: Base-Base interactions energy: -490.612 where: short stacking energy: -212.663 Base-Backbone interact. energy: 0.856 local terms energy: -210.820394 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -59.040 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: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -529.416444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.416444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.416444 (E_RNA) where: Base-Base interactions energy: -334.833 where: short stacking energy: -152.599 Base-Backbone interact. energy: -0.462 local terms energy: -194.122005 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -35.592 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -481.658525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.658525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.658525 (E_RNA) where: Base-Base interactions energy: -292.094 where: short stacking energy: -124.643 Base-Backbone interact. energy: -0.721 local terms energy: -188.843260 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -25.052 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: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -465.614005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.614005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.614005 (E_RNA) where: Base-Base interactions energy: -291.518 where: short stacking energy: -141.259 Base-Backbone interact. energy: 3.302 local terms energy: -177.397071 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -30.584 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: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -301.619514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.619514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.619514 (E_RNA) where: Base-Base interactions energy: -150.136 where: short stacking energy: -93.565 Base-Backbone interact. energy: -0.648 local terms energy: -150.835196 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -8.780 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: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -884.836160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.836160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.836160 (E_RNA) where: Base-Base interactions energy: -626.511 where: short stacking energy: -247.372 Base-Backbone interact. energy: -1.703 local terms energy: -256.621825 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -71.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -874.640090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.640090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.640090 (E_RNA) where: Base-Base interactions energy: -621.453 where: short stacking energy: -254.336 Base-Backbone interact. energy: -1.211 local terms energy: -251.976504 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -72.968 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: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -780.259613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.259613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.259613 (E_RNA) where: Base-Base interactions energy: -542.541 where: short stacking energy: -242.252 Base-Backbone interact. energy: -1.102 local terms energy: -236.615997 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -63.371 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: 260 Temperature: 1.050000 Total energy: -786.579345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.579345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.579345 (E_RNA) where: Base-Base interactions energy: -549.971 where: short stacking energy: -243.317 Base-Backbone interact. energy: 0.026 local terms energy: -236.633864 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -69.636 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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -719.641270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.641270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.641270 (E_RNA) where: Base-Base interactions energy: -473.444 where: short stacking energy: -216.970 Base-Backbone interact. energy: -0.899 local terms energy: -245.298502 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -72.424 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: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -716.827504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.827504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.827504 (E_RNA) where: Base-Base interactions energy: -497.841 where: short stacking energy: -203.353 Base-Backbone interact. energy: -1.191 local terms energy: -217.795033 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -64.114 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: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -539.282064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.282064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.282064 (E_RNA) where: Base-Base interactions energy: -335.869 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.170 local terms energy: -203.242743 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -37.316 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: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -492.385723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.385723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.385723 (E_RNA) where: Base-Base interactions energy: -317.739 where: short stacking energy: -137.280 Base-Backbone interact. energy: -1.099 local terms energy: -173.547871 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -26.037 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: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -449.939992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.939992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.939992 (E_RNA) where: Base-Base interactions energy: -281.890 where: short stacking energy: -133.713 Base-Backbone interact. energy: -0.843 local terms energy: -167.207192 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -24.821 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: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -310.790887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.790887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.790887 (E_RNA) where: Base-Base interactions energy: -169.304 where: short stacking energy: -99.188 Base-Backbone interact. energy: 2.362 local terms energy: -143.849023 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -7.150 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: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -890.649288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.649288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.649288 (E_RNA) where: Base-Base interactions energy: -625.487 where: short stacking energy: -235.072 Base-Backbone interact. energy: -0.369 local terms energy: -264.792528 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -57.492 flat angles P-C4'-P energy: -39.585 tors. eta vs tors. theta energy: -68.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -874.562243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.562243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.562243 (E_RNA) where: Base-Base interactions energy: -608.617 where: short stacking energy: -249.840 Base-Backbone interact. energy: -2.477 local terms energy: -263.467972 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -73.270 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: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -771.868826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.868826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.868826 (E_RNA) where: Base-Base interactions energy: -527.332 where: short stacking energy: -230.786 Base-Backbone interact. energy: -0.905 local terms energy: -243.631890 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -65.929 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: 261 Temperature: 1.050000 Total energy: -782.871344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.871344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.871344 (E_RNA) where: Base-Base interactions energy: -527.423 where: short stacking energy: -238.296 Base-Backbone interact. energy: -0.587 local terms energy: -254.861415 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -40.305 tors. eta vs tors. theta energy: -72.176 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: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -690.927834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.927834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.927834 (E_RNA) where: Base-Base interactions energy: -459.406 where: short stacking energy: -214.016 Base-Backbone interact. energy: -0.573 local terms energy: -230.948643 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -58.268 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: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -720.845401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.845401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.845401 (E_RNA) where: Base-Base interactions energy: -483.146 where: short stacking energy: -215.332 Base-Backbone interact. energy: 1.410 local terms energy: -239.109543 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -52.753 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -61.385 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: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -521.657362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.657362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.657362 (E_RNA) where: Base-Base interactions energy: -343.050 where: short stacking energy: -140.560 Base-Backbone interact. energy: -2.098 local terms energy: -176.510198 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -18.687 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: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -466.021742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.021742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.021742 (E_RNA) where: Base-Base interactions energy: -277.785 where: short stacking energy: -126.961 Base-Backbone interact. energy: -0.820 local terms energy: -187.416226 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -26.952 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: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -434.074927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.074927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.074927 (E_RNA) where: Base-Base interactions energy: -285.985 where: short stacking energy: -141.771 Base-Backbone interact. energy: -0.787 local terms energy: -147.302403 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -24.666 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: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -362.193236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.193236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.193236 (E_RNA) where: Base-Base interactions energy: -203.428 where: short stacking energy: -107.443 Base-Backbone interact. energy: -1.478 local terms energy: -157.287422 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -13.137 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: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -885.344746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.344746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.344746 (E_RNA) where: Base-Base interactions energy: -622.493 where: short stacking energy: -257.278 Base-Backbone interact. energy: -1.045 local terms energy: -261.806185 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -59.660 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -71.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -848.682899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.682899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.682899 (E_RNA) where: Base-Base interactions energy: -592.501 where: short stacking energy: -244.472 Base-Backbone interact. energy: -1.464 local terms energy: -254.717585 where: bonds (distance) C4'-P energy: -47.113 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -74.425 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: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -799.600380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.600380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.600380 (E_RNA) where: Base-Base interactions energy: -542.804 where: short stacking energy: -245.271 Base-Backbone interact. energy: -0.329 local terms energy: -256.468006 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -71.504 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: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -748.937822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.937822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.937822 (E_RNA) where: Base-Base interactions energy: -507.143 where: short stacking energy: -220.619 Base-Backbone interact. energy: -0.931 local terms energy: -240.863205 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -57.058 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -63.741 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: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -743.906810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.906810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.906810 (E_RNA) where: Base-Base interactions energy: -510.756 where: short stacking energy: -215.028 Base-Backbone interact. energy: -0.806 local terms energy: -232.344941 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -55.878 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -59.349 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: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -673.906418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.906418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.906418 (E_RNA) where: Base-Base interactions energy: -450.005 where: short stacking energy: -207.012 Base-Backbone interact. energy: 3.108 local terms energy: -227.009415 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -62.428 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: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -511.808499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.808499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.808499 (E_RNA) where: Base-Base interactions energy: -324.534 where: short stacking energy: -160.796 Base-Backbone interact. energy: 0.123 local terms energy: -187.397915 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -25.956 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: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -461.471019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.471019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.471019 (E_RNA) where: Base-Base interactions energy: -270.227 where: short stacking energy: -149.156 Base-Backbone interact. energy: -0.188 local terms energy: -191.055395 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -34.287 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: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -419.291666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.291666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.291666 (E_RNA) where: Base-Base interactions energy: -228.513 where: short stacking energy: -119.534 Base-Backbone interact. energy: 0.668 local terms energy: -191.446839 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -22.742 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: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -335.192025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.192025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.192025 (E_RNA) where: Base-Base interactions energy: -198.178 where: short stacking energy: -112.891 Base-Backbone interact. energy: -0.253 local terms energy: -136.760784 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -8.499 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: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -894.689180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.689180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.689180 (E_RNA) where: Base-Base interactions energy: -626.843 where: short stacking energy: -263.653 Base-Backbone interact. energy: -1.992 local terms energy: -265.853762 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -80.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -851.635338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.635338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.635338 (E_RNA) where: Base-Base interactions energy: -602.116 where: short stacking energy: -236.013 Base-Backbone interact. energy: -0.503 local terms energy: -249.015849 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -69.448 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: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -799.485864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.485864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.485864 (E_RNA) where: Base-Base interactions energy: -542.959 where: short stacking energy: -246.687 Base-Backbone interact. energy: -1.438 local terms energy: -255.088447 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -67.330 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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -743.024701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.024701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.024701 (E_RNA) where: Base-Base interactions energy: -514.136 where: short stacking energy: -234.708 Base-Backbone interact. energy: 0.121 local terms energy: -229.009635 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -69.804 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: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -733.861697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.861697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.861697 (E_RNA) where: Base-Base interactions energy: -500.439 where: short stacking energy: -214.890 Base-Backbone interact. energy: -0.702 local terms energy: -232.720704 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -59.283 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: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -681.997011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.997011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.997011 (E_RNA) where: Base-Base interactions energy: -449.929 where: short stacking energy: -211.932 Base-Backbone interact. energy: -1.376 local terms energy: -230.692365 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -68.264 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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -509.228069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.228069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.228069 (E_RNA) where: Base-Base interactions energy: -311.046 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.868 local terms energy: -197.314222 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -35.284 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: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -423.117276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.117276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.117276 (E_RNA) where: Base-Base interactions energy: -252.249 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.740 local terms energy: -170.129007 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -27.598 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: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -450.858860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.858860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.858860 (E_RNA) where: Base-Base interactions energy: -269.376 where: short stacking energy: -124.793 Base-Backbone interact. energy: -1.258 local terms energy: -180.225606 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -28.330 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: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -310.244949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.244949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.244949 (E_RNA) where: Base-Base interactions energy: -157.951 where: short stacking energy: -95.853 Base-Backbone interact. energy: -0.606 local terms energy: -151.687535 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -9.809 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: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -886.999635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.999635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.999635 (E_RNA) where: Base-Base interactions energy: -623.470 where: short stacking energy: -255.851 Base-Backbone interact. energy: -1.724 local terms energy: -261.805802 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -75.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -865.089757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.089757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.089757 (E_RNA) where: Base-Base interactions energy: -609.576 where: short stacking energy: -244.211 Base-Backbone interact. energy: -1.426 local terms energy: -254.087287 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -70.295 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: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -785.936363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.936363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.936363 (E_RNA) where: Base-Base interactions energy: -534.091 where: short stacking energy: -242.944 Base-Backbone interact. energy: -0.524 local terms energy: -251.321722 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -44.332 tors. eta vs tors. theta energy: -68.692 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: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -738.529584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.529584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.529584 (E_RNA) where: Base-Base interactions energy: -521.089 where: short stacking energy: -209.116 Base-Backbone interact. energy: 4.224 local terms energy: -221.664682 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -47.728 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: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -710.769958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.769958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.769958 (E_RNA) where: Base-Base interactions energy: -469.274 where: short stacking energy: -232.170 Base-Backbone interact. energy: -0.324 local terms energy: -241.172148 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -63.668 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: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -710.618730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.618730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.618730 (E_RNA) where: Base-Base interactions energy: -484.005 where: short stacking energy: -207.182 Base-Backbone interact. energy: -3.970 local terms energy: -222.643822 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -58.753 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: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -516.886798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.886798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.886798 (E_RNA) where: Base-Base interactions energy: -329.540 where: short stacking energy: -146.459 Base-Backbone interact. energy: -1.266 local terms energy: -186.081553 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -28.893 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: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -477.820827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.820827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.820827 (E_RNA) where: Base-Base interactions energy: -290.628 where: short stacking energy: -115.695 Base-Backbone interact. energy: -1.521 local terms energy: -185.672351 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -26.436 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: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -458.903622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.903622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.903622 (E_RNA) where: Base-Base interactions energy: -296.036 where: short stacking energy: -143.041 Base-Backbone interact. energy: -1.756 local terms energy: -161.111221 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -27.156 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: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -264.778032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.778032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.778032 (E_RNA) where: Base-Base interactions energy: -120.638 where: short stacking energy: -76.019 Base-Backbone interact. energy: 1.454 local terms energy: -145.593992 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -4.303 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: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -868.319278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.319278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.319278 (E_RNA) where: Base-Base interactions energy: -612.918 where: short stacking energy: -259.734 Base-Backbone interact. energy: -1.910 local terms energy: -253.491551 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -71.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -866.675476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.675476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.675476 (E_RNA) where: Base-Base interactions energy: -610.553 where: short stacking energy: -259.702 Base-Backbone interact. energy: -2.245 local terms energy: -253.878167 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -71.477 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: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -796.670486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.670486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.670486 (E_RNA) where: Base-Base interactions energy: -549.371 where: short stacking energy: -251.350 Base-Backbone interact. energy: -0.255 local terms energy: -247.043793 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -66.926 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: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -777.366965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.366965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.366965 (E_RNA) where: Base-Base interactions energy: -547.761 where: short stacking energy: -234.611 Base-Backbone interact. energy: 4.166 local terms energy: -233.771931 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -59.748 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: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -720.902905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.902905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.902905 (E_RNA) where: Base-Base interactions energy: -478.895 where: short stacking energy: -228.620 Base-Backbone interact. energy: -0.278 local terms energy: -241.730787 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -67.954 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: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -684.436901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.436901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.436901 (E_RNA) where: Base-Base interactions energy: -465.681 where: short stacking energy: -194.357 Base-Backbone interact. energy: 1.786 local terms energy: -220.541481 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -50.144 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: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -522.034531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.034531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.034531 (E_RNA) where: Base-Base interactions energy: -333.693 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.276 local terms energy: -188.065379 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -40.850 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: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -495.714419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.714419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.714419 (E_RNA) where: Base-Base interactions energy: -318.306 where: short stacking energy: -170.242 Base-Backbone interact. energy: -1.536 local terms energy: -175.872422 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -32.798 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: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -441.416157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.416157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.416157 (E_RNA) where: Base-Base interactions energy: -282.521 where: short stacking energy: -138.193 Base-Backbone interact. energy: -0.259 local terms energy: -158.636256 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -22.716 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: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -290.556395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.556395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.556395 (E_RNA) where: Base-Base interactions energy: -152.964 where: short stacking energy: -79.210 Base-Backbone interact. energy: -0.164 local terms energy: -137.428698 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -0.287 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: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -881.670363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.670363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.670363 (E_RNA) where: Base-Base interactions energy: -620.554 where: short stacking energy: -254.175 Base-Backbone interact. energy: 0.489 local terms energy: -261.605035 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -73.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -866.188754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.188754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.188754 (E_RNA) where: Base-Base interactions energy: -605.240 where: short stacking energy: -252.280 Base-Backbone interact. energy: 0.148 local terms energy: -261.097048 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -76.448 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: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -784.553995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.553995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.553995 (E_RNA) where: Base-Base interactions energy: -546.198 where: short stacking energy: -233.515 Base-Backbone interact. energy: -0.969 local terms energy: -237.386751 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -61.409 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: 266 Temperature: 1.050000 Total energy: -821.230603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.230603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.230603 (E_RNA) where: Base-Base interactions energy: -573.487 where: short stacking energy: -263.568 Base-Backbone interact. energy: -1.683 local terms energy: -246.061185 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -76.458 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: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -722.533717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.533717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.533717 (E_RNA) where: Base-Base interactions energy: -481.487 where: short stacking energy: -229.618 Base-Backbone interact. energy: -2.106 local terms energy: -238.940030 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -61.986 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: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -698.394297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.394297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.394297 (E_RNA) where: Base-Base interactions energy: -478.693 where: short stacking energy: -199.468 Base-Backbone interact. energy: -0.894 local terms energy: -218.807861 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -56.653 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -508.894205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.894205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.894205 (E_RNA) where: Base-Base interactions energy: -322.199 where: short stacking energy: -143.635 Base-Backbone interact. energy: -0.314 local terms energy: -186.382057 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -30.456 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: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -459.158445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.158445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.158445 (E_RNA) where: Base-Base interactions energy: -282.168 where: short stacking energy: -128.536 Base-Backbone interact. energy: 0.179 local terms energy: -177.169374 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -23.403 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: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -418.589542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.589542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.589542 (E_RNA) where: Base-Base interactions energy: -252.346 where: short stacking energy: -94.873 Base-Backbone interact. energy: 1.637 local terms energy: -167.880096 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -4.349 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: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -196.170034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.170034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.170034 (E_RNA) where: Base-Base interactions energy: -79.145 where: short stacking energy: -53.831 Base-Backbone interact. energy: -0.500 local terms energy: -116.525017 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: 10.698 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: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -904.148138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.148138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.148138 (E_RNA) where: Base-Base interactions energy: -646.409 where: short stacking energy: -255.746 Base-Backbone interact. energy: 0.675 local terms energy: -258.414069 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -74.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -862.141284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.141284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.141284 (E_RNA) where: Base-Base interactions energy: -607.049 where: short stacking energy: -237.283 Base-Backbone interact. energy: 1.333 local terms energy: -256.426049 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -68.280 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: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -799.431497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.431497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.431497 (E_RNA) where: Base-Base interactions energy: -574.850 where: short stacking energy: -226.291 Base-Backbone interact. energy: -0.641 local terms energy: -223.940991 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -61.041 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: 267 Temperature: 1.050000 Total energy: -786.149900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.149900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.149900 (E_RNA) where: Base-Base interactions energy: -534.140 where: short stacking energy: -236.428 Base-Backbone interact. energy: -0.875 local terms energy: -251.135737 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -72.600 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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -698.173024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.173024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.173024 (E_RNA) where: Base-Base interactions energy: -463.601 where: short stacking energy: -223.298 Base-Backbone interact. energy: -0.827 local terms energy: -233.745301 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -63.118 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: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -712.699350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.699350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.699350 (E_RNA) where: Base-Base interactions energy: -494.324 where: short stacking energy: -204.132 Base-Backbone interact. energy: -0.933 local terms energy: -217.441683 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -56.388 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: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -564.205994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.205994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.205994 (E_RNA) where: Base-Base interactions energy: -354.392 where: short stacking energy: -175.218 Base-Backbone interact. energy: -0.622 local terms energy: -209.191078 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -45.605 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -475.015637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.015637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.015637 (E_RNA) where: Base-Base interactions energy: -294.750 where: short stacking energy: -141.901 Base-Backbone interact. energy: 1.266 local terms energy: -181.531527 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -30.581 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: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -413.232107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.232107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.232107 (E_RNA) where: Base-Base interactions energy: -261.762 where: short stacking energy: -118.292 Base-Backbone interact. energy: 1.816 local terms energy: -153.285367 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -15.336 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: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -202.702994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.702994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.702994 (E_RNA) where: Base-Base interactions energy: -90.997 where: short stacking energy: -71.133 Base-Backbone interact. energy: -1.026 local terms energy: -110.680227 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -0.070 tors. eta vs tors. theta energy: 12.403 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: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -878.812774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.812774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.812774 (E_RNA) where: Base-Base interactions energy: -616.038 where: short stacking energy: -252.571 Base-Backbone interact. energy: -1.133 local terms energy: -261.641254 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -72.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -864.490504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.490504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.490504 (E_RNA) where: Base-Base interactions energy: -611.712 where: short stacking energy: -247.508 Base-Backbone interact. energy: -1.093 local terms energy: -251.685214 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -72.792 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: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -797.478732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.478732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.478732 (E_RNA) where: Base-Base interactions energy: -569.599 where: short stacking energy: -226.867 Base-Backbone interact. energy: 0.289 local terms energy: -228.168657 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -61.924 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: 268 Temperature: 1.050000 Total energy: -758.936734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.936734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.936734 (E_RNA) where: Base-Base interactions energy: -533.638 where: short stacking energy: -226.760 Base-Backbone interact. energy: -0.839 local terms energy: -224.459433 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -69.559 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: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -733.495785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.495785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.495785 (E_RNA) where: Base-Base interactions energy: -497.464 where: short stacking energy: -208.467 Base-Backbone interact. energy: 0.613 local terms energy: -236.645652 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -62.636 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: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -664.988465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.988465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.988465 (E_RNA) where: Base-Base interactions energy: -446.208 where: short stacking energy: -203.238 Base-Backbone interact. energy: -0.788 local terms energy: -217.992762 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -56.790 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: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -545.359560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.359560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.359560 (E_RNA) where: Base-Base interactions energy: -358.370 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.760 local terms energy: -186.230259 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -37.600 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: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -472.986459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.986459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.986459 (E_RNA) where: Base-Base interactions energy: -295.172 where: short stacking energy: -142.096 Base-Backbone interact. energy: -1.217 local terms energy: -176.596634 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -27.723 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: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -449.476292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.476292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.476292 (E_RNA) where: Base-Base interactions energy: -280.895 where: short stacking energy: -135.353 Base-Backbone interact. energy: -0.740 local terms energy: -167.841283 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -29.167 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: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -228.520035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.520035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.520035 (E_RNA) where: Base-Base interactions energy: -91.955 where: short stacking energy: -66.410 Base-Backbone interact. energy: 0.079 local terms energy: -136.644549 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -8.715 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: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -880.720561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.720561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.720561 (E_RNA) where: Base-Base interactions energy: -616.875 where: short stacking energy: -251.667 Base-Backbone interact. energy: -2.185 local terms energy: -261.660671 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -57.534 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -72.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -860.146583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.146583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.146583 (E_RNA) where: Base-Base interactions energy: -602.015 where: short stacking energy: -249.253 Base-Backbone interact. energy: 1.680 local terms energy: -259.811886 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -72.824 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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -785.842821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.842821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.842821 (E_RNA) where: Base-Base interactions energy: -535.027 where: short stacking energy: -244.706 Base-Backbone interact. energy: -0.609 local terms energy: -250.206714 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -69.845 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: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -746.089939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.089939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.089939 (E_RNA) where: Base-Base interactions energy: -518.235 where: short stacking energy: -215.555 Base-Backbone interact. energy: -0.979 local terms energy: -226.875144 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -63.608 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: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -755.110301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.110301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.110301 (E_RNA) where: Base-Base interactions energy: -522.059 where: short stacking energy: -234.579 Base-Backbone interact. energy: -0.535 local terms energy: -232.515663 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -68.447 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: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -672.997995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.997995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.997995 (E_RNA) where: Base-Base interactions energy: -450.196 where: short stacking energy: -199.134 Base-Backbone interact. energy: -1.471 local terms energy: -221.330918 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -53.386 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: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -570.099175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.099175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.099175 (E_RNA) where: Base-Base interactions energy: -361.035 where: short stacking energy: -169.332 Base-Backbone interact. energy: -1.368 local terms energy: -207.695958 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -44.372 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: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -461.050770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.050770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.050770 (E_RNA) where: Base-Base interactions energy: -309.856 where: short stacking energy: -143.577 Base-Backbone interact. energy: 0.223 local terms energy: -151.418170 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -24.029 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: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -465.701380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.701380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.701380 (E_RNA) where: Base-Base interactions energy: -292.534 where: short stacking energy: -138.643 Base-Backbone interact. energy: -1.162 local terms energy: -172.005528 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -31.519 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: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -203.783010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.783010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.783010 (E_RNA) where: Base-Base interactions energy: -80.238 where: short stacking energy: -51.030 Base-Backbone interact. energy: 0.115 local terms energy: -123.659968 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: 0.950 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: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -895.488276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.488276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.488276 (E_RNA) where: Base-Base interactions energy: -636.468 where: short stacking energy: -267.629 Base-Backbone interact. energy: -3.583 local terms energy: -255.437226 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -53.875 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -76.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -858.293627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.293627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.293627 (E_RNA) where: Base-Base interactions energy: -611.271 where: short stacking energy: -223.943 Base-Backbone interact. energy: -0.513 local terms energy: -246.509914 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -66.110 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: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -775.736707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.736707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.736707 (E_RNA) where: Base-Base interactions energy: -535.230 where: short stacking energy: -224.631 Base-Backbone interact. energy: -0.788 local terms energy: -239.719549 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -66.827 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -759.897233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.897233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.897233 (E_RNA) where: Base-Base interactions energy: -510.923 where: short stacking energy: -220.406 Base-Backbone interact. energy: 0.193 local terms energy: -249.166848 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -64.296 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: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -743.618272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.618272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.618272 (E_RNA) where: Base-Base interactions energy: -494.702 where: short stacking energy: -216.112 Base-Backbone interact. energy: -0.211 local terms energy: -248.705444 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -68.247 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -674.019234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.019234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.019234 (E_RNA) where: Base-Base interactions energy: -445.189 where: short stacking energy: -207.873 Base-Backbone interact. energy: -1.239 local terms energy: -227.590861 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -55.364 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: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -550.452688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.452688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.452688 (E_RNA) where: Base-Base interactions energy: -355.861 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.903 local terms energy: -193.688823 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -30.611 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: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -451.697824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.697824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.697824 (E_RNA) where: Base-Base interactions energy: -289.661 where: short stacking energy: -124.473 Base-Backbone interact. energy: -0.426 local terms energy: -161.610463 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -24.648 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: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -443.262285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.262285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.262285 (E_RNA) where: Base-Base interactions energy: -266.955 where: short stacking energy: -117.993 Base-Backbone interact. energy: 1.055 local terms energy: -177.361743 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -24.384 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: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -224.249622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.249622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.249622 (E_RNA) where: Base-Base interactions energy: -89.291 where: short stacking energy: -69.786 Base-Backbone interact. energy: -2.114 local terms energy: -132.844137 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -3.753 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: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -878.914393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.914393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.914393 (E_RNA) where: Base-Base interactions energy: -616.966 where: short stacking energy: -254.616 Base-Backbone interact. energy: -2.056 local terms energy: -259.892036 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -55.703 flat angles P-C4'-P energy: -45.059 tors. eta vs tors. theta energy: -72.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -848.669799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.669799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.669799 (E_RNA) where: Base-Base interactions energy: -602.106 where: short stacking energy: -241.957 Base-Backbone interact. energy: 0.103 local terms energy: -246.667370 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -69.398 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: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -782.697217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.697217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.697217 (E_RNA) where: Base-Base interactions energy: -540.978 where: short stacking energy: -225.598 Base-Backbone interact. energy: 0.365 local terms energy: -242.084839 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -67.553 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: 271 Temperature: 1.050000 Total energy: -797.355253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.355253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.355253 (E_RNA) where: Base-Base interactions energy: -545.424 where: short stacking energy: -240.697 Base-Backbone interact. energy: -0.193 local terms energy: -251.737647 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -75.331 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -736.134274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.134274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.134274 (E_RNA) where: Base-Base interactions energy: -493.871 where: short stacking energy: -220.173 Base-Backbone interact. energy: -1.084 local terms energy: -241.178961 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -69.849 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: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -657.010995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.010995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.010995 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -206.959 Base-Backbone interact. energy: -1.908 local terms energy: -217.633252 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -58.471 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: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -558.375969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.375969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.375969 (E_RNA) where: Base-Base interactions energy: -349.580 where: short stacking energy: -170.098 Base-Backbone interact. energy: 3.503 local terms energy: -212.299789 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -42.543 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: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -523.141574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.141574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.141574 (E_RNA) where: Base-Base interactions energy: -358.188 where: short stacking energy: -148.170 Base-Backbone interact. energy: 3.030 local terms energy: -167.983568 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -29.072 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: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -438.078912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.078912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.078912 (E_RNA) where: Base-Base interactions energy: -257.222 where: short stacking energy: -133.119 Base-Backbone interact. energy: 0.602 local terms energy: -181.458443 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -39.458 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -29.271 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: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -221.828836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.828836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.828836 (E_RNA) where: Base-Base interactions energy: -86.493 where: short stacking energy: -70.453 Base-Backbone interact. energy: 2.476 local terms energy: -137.812077 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -0.630 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: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -891.321187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.321187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.321187 (E_RNA) where: Base-Base interactions energy: -627.338 where: short stacking energy: -251.040 Base-Backbone interact. energy: 2.562 local terms energy: -266.544286 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -59.486 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -71.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -832.596570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.596570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.596570 (E_RNA) where: Base-Base interactions energy: -587.935 where: short stacking energy: -234.868 Base-Backbone interact. energy: -0.918 local terms energy: -243.743500 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -34.666 tors. eta vs tors. theta energy: -71.014 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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -818.043332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.043332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.043332 (E_RNA) where: Base-Base interactions energy: -562.431 where: short stacking energy: -253.807 Base-Backbone interact. energy: 1.996 local terms energy: -257.607753 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -75.119 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: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -784.847009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.847009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.847009 (E_RNA) where: Base-Base interactions energy: -539.763 where: short stacking energy: -243.402 Base-Backbone interact. energy: -1.678 local terms energy: -243.405806 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -65.867 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: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -734.154612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.154612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.154612 (E_RNA) where: Base-Base interactions energy: -511.396 where: short stacking energy: -222.791 Base-Backbone interact. energy: -1.091 local terms energy: -221.667388 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -64.707 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: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -643.084982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.084982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.084982 (E_RNA) where: Base-Base interactions energy: -419.861 where: short stacking energy: -210.987 Base-Backbone interact. energy: 0.326 local terms energy: -223.549369 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -62.591 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: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -530.254174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.254174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.254174 (E_RNA) where: Base-Base interactions energy: -320.765 where: short stacking energy: -146.155 Base-Backbone interact. energy: 0.230 local terms energy: -209.719343 where: bonds (distance) C4'-P energy: -42.051 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -41.134 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: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -481.769533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.769533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.769533 (E_RNA) where: Base-Base interactions energy: -308.653 where: short stacking energy: -130.625 Base-Backbone interact. energy: 1.286 local terms energy: -174.402185 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -24.492 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: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -443.546883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.546883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.546883 (E_RNA) where: Base-Base interactions energy: -269.690 where: short stacking energy: -135.690 Base-Backbone interact. energy: 0.927 local terms energy: -174.784476 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -26.659 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: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -215.102881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.102881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.102881 (E_RNA) where: Base-Base interactions energy: -84.409 where: short stacking energy: -72.248 Base-Backbone interact. energy: -1.412 local terms energy: -129.281995 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -0.697 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: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -888.354619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.354619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.354619 (E_RNA) where: Base-Base interactions energy: -623.150 where: short stacking energy: -245.786 Base-Backbone interact. energy: 3.573 local terms energy: -268.777921 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -58.538 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -76.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -847.840337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.840337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.840337 (E_RNA) where: Base-Base interactions energy: -601.484 where: short stacking energy: -248.962 Base-Backbone interact. energy: -0.472 local terms energy: -245.883862 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -70.482 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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -801.564457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.564457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.564457 (E_RNA) where: Base-Base interactions energy: -555.676 where: short stacking energy: -247.952 Base-Backbone interact. energy: -0.773 local terms energy: -245.114922 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -79.127 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: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -751.125019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.125019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.125019 (E_RNA) where: Base-Base interactions energy: -530.351 where: short stacking energy: -231.452 Base-Backbone interact. energy: -1.358 local terms energy: -219.416227 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -68.857 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: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -730.533717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.533717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.533717 (E_RNA) where: Base-Base interactions energy: -515.702 where: short stacking energy: -198.929 Base-Backbone interact. energy: -0.853 local terms energy: -213.978698 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -46.732 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: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -685.092582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.092582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.092582 (E_RNA) where: Base-Base interactions energy: -464.654 where: short stacking energy: -204.585 Base-Backbone interact. energy: -0.287 local terms energy: -220.151645 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -55.347 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: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -564.362013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.362013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.362013 (E_RNA) where: Base-Base interactions energy: -359.792 where: short stacking energy: -166.792 Base-Backbone interact. energy: -0.442 local terms energy: -204.128023 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -49.572 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: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -480.837851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.837851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.837851 (E_RNA) where: Base-Base interactions energy: -296.774 where: short stacking energy: -148.044 Base-Backbone interact. energy: -0.291 local terms energy: -183.772156 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -29.255 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: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -447.395259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.395259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.395259 (E_RNA) where: Base-Base interactions energy: -288.777 where: short stacking energy: -124.010 Base-Backbone interact. energy: -1.112 local terms energy: -157.506451 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -21.699 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: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -221.583115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.583115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.583115 (E_RNA) where: Base-Base interactions energy: -93.599 where: short stacking energy: -72.988 Base-Backbone interact. energy: -0.883 local terms energy: -127.101534 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: 0.916 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: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -862.230727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.230727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.230727 (E_RNA) where: Base-Base interactions energy: -600.592 where: short stacking energy: -241.196 Base-Backbone interact. energy: -2.423 local terms energy: -259.214981 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -51.193 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -68.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -882.589128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.589128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.589128 (E_RNA) where: Base-Base interactions energy: -633.796 where: short stacking energy: -249.065 Base-Backbone interact. energy: -1.552 local terms energy: -247.241527 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -72.337 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -807.870730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.870730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.870730 (E_RNA) where: Base-Base interactions energy: -545.657 where: short stacking energy: -245.394 Base-Backbone interact. energy: -0.154 local terms energy: -262.059871 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -49.822 flat angles P-C4'-P energy: -37.223 tors. eta vs tors. theta energy: -75.550 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -734.640104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.640104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.640104 (E_RNA) where: Base-Base interactions energy: -505.336 where: short stacking energy: -212.568 Base-Backbone interact. energy: -0.568 local terms energy: -228.735907 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -59.729 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: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -688.828127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.828127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.828127 (E_RNA) where: Base-Base interactions energy: -464.756 where: short stacking energy: -228.037 Base-Backbone interact. energy: -1.736 local terms energy: -222.335941 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -62.464 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: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -699.864849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.864849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.864849 (E_RNA) where: Base-Base interactions energy: -476.835 where: short stacking energy: -203.648 Base-Backbone interact. energy: -1.087 local terms energy: -221.943269 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -60.234 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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -558.561955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.561955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.561955 (E_RNA) where: Base-Base interactions energy: -344.336 where: short stacking energy: -148.101 Base-Backbone interact. energy: -0.543 local terms energy: -213.682418 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -42.045 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: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -477.897427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.897427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.897427 (E_RNA) where: Base-Base interactions energy: -298.393 where: short stacking energy: -146.128 Base-Backbone interact. energy: 1.118 local terms energy: -180.622598 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -24.290 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: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -448.206799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.206799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.206799 (E_RNA) where: Base-Base interactions energy: -304.758 where: short stacking energy: -133.719 Base-Backbone interact. energy: -0.376 local terms energy: -143.073052 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -25.326 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: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -204.583854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.583854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.583854 (E_RNA) where: Base-Base interactions energy: -77.511 where: short stacking energy: -64.883 Base-Backbone interact. energy: -1.100 local terms energy: -125.972298 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: 10.558 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: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -879.477805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.477805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.477805 (E_RNA) where: Base-Base interactions energy: -619.639 where: short stacking energy: -265.632 Base-Backbone interact. energy: -0.530 local terms energy: -259.308853 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -70.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -882.044692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.044692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.044692 (E_RNA) where: Base-Base interactions energy: -612.988 where: short stacking energy: -254.325 Base-Backbone interact. energy: -1.284 local terms energy: -267.773145 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -59.706 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -77.934 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: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -802.488086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.488086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.488086 (E_RNA) where: Base-Base interactions energy: -566.224 where: short stacking energy: -241.822 Base-Backbone interact. energy: -2.110 local terms energy: -234.153827 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -71.137 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: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -742.992570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.992570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.992570 (E_RNA) where: Base-Base interactions energy: -524.964 where: short stacking energy: -227.377 Base-Backbone interact. energy: -0.960 local terms energy: -217.068320 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -64.330 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: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -678.897198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.897198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.897198 (E_RNA) where: Base-Base interactions energy: -449.242 where: short stacking energy: -213.192 Base-Backbone interact. energy: -1.017 local terms energy: -228.637655 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -49.465 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: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -703.094978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.094978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.094978 (E_RNA) where: Base-Base interactions energy: -473.964 where: short stacking energy: -198.318 Base-Backbone interact. energy: -0.627 local terms energy: -228.503949 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -57.158 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: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -541.466422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.466422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.466422 (E_RNA) where: Base-Base interactions energy: -325.492 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.197 local terms energy: -215.777620 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -48.176 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: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -482.633812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.633812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.633812 (E_RNA) where: Base-Base interactions energy: -300.471 where: short stacking energy: -139.120 Base-Backbone interact. energy: -0.795 local terms energy: -181.367105 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -31.760 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: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -478.633655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.633655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.633655 (E_RNA) where: Base-Base interactions energy: -292.812 where: short stacking energy: -119.976 Base-Backbone interact. energy: -1.684 local terms energy: -184.138381 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -24.729 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: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -217.179264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.179264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.179264 (E_RNA) where: Base-Base interactions energy: -74.530 where: short stacking energy: -55.799 Base-Backbone interact. energy: -0.856 local terms energy: -141.792730 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -2.023 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: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -881.573493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.573493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.573493 (E_RNA) where: Base-Base interactions energy: -611.770 where: short stacking energy: -253.568 Base-Backbone interact. energy: -2.289 local terms energy: -267.514623 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -77.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -862.011000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.011000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.011000 (E_RNA) where: Base-Base interactions energy: -617.755 where: short stacking energy: -248.059 Base-Backbone interact. energy: -0.062 local terms energy: -244.194009 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -68.373 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: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -810.763910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.763910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.763910 (E_RNA) where: Base-Base interactions energy: -558.342 where: short stacking energy: -261.727 Base-Backbone interact. energy: -0.088 local terms energy: -252.334089 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -72.769 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: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -767.725805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.725805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.725805 (E_RNA) where: Base-Base interactions energy: -521.934 where: short stacking energy: -222.509 Base-Backbone interact. energy: -0.418 local terms energy: -245.373359 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -66.158 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: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -738.322517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.322517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.322517 (E_RNA) where: Base-Base interactions energy: -501.837 where: short stacking energy: -207.136 Base-Backbone interact. energy: 1.192 local terms energy: -237.677933 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -63.693 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: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -663.702694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.702694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.702694 (E_RNA) where: Base-Base interactions energy: -442.952 where: short stacking energy: -206.283 Base-Backbone interact. energy: -0.255 local terms energy: -220.495690 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -56.830 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: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -527.735623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.735623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.735623 (E_RNA) where: Base-Base interactions energy: -344.386 where: short stacking energy: -172.061 Base-Backbone interact. energy: 1.236 local terms energy: -184.585596 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -43.043 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: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -485.122215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.122215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.122215 (E_RNA) where: Base-Base interactions energy: -295.166 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.380 local terms energy: -189.576511 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -26.844 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: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -491.298727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.298727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.298727 (E_RNA) where: Base-Base interactions energy: -305.576 where: short stacking energy: -144.614 Base-Backbone interact. energy: -2.071 local terms energy: -183.652342 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -39.095 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -28.135 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: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -243.753699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.753699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.753699 (E_RNA) where: Base-Base interactions energy: -100.077 where: short stacking energy: -80.133 Base-Backbone interact. energy: 0.531 local terms energy: -144.207151 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -2.923 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: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -897.804858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.804858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.804858 (E_RNA) where: Base-Base interactions energy: -620.741 where: short stacking energy: -264.338 Base-Backbone interact. energy: 0.650 local terms energy: -277.713979 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -43.868 tors. eta vs tors. theta energy: -79.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -857.891238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.891238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.891238 (E_RNA) where: Base-Base interactions energy: -604.225 where: short stacking energy: -255.659 Base-Backbone interact. energy: -2.544 local terms energy: -251.121908 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -73.138 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: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -831.178350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.178350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.178350 (E_RNA) where: Base-Base interactions energy: -578.599 where: short stacking energy: -261.718 Base-Backbone interact. energy: 1.260 local terms energy: -253.839624 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -78.856 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: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -770.881778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.881778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.881778 (E_RNA) where: Base-Base interactions energy: -529.283 where: short stacking energy: -234.331 Base-Backbone interact. energy: -0.947 local terms energy: -240.651801 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -65.448 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: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -752.250886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.250886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.250886 (E_RNA) where: Base-Base interactions energy: -534.168 where: short stacking energy: -219.133 Base-Backbone interact. energy: -2.138 local terms energy: -215.944565 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -44.458 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -61.357 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: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -700.853457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.853457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.853457 (E_RNA) where: Base-Base interactions energy: -466.952 where: short stacking energy: -217.904 Base-Backbone interact. energy: -0.143 local terms energy: -233.758533 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -64.975 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: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -547.510622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.510622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.510622 (E_RNA) where: Base-Base interactions energy: -335.314 where: short stacking energy: -162.880 Base-Backbone interact. energy: -1.295 local terms energy: -210.901209 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -41.014 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: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -495.706364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.706364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.706364 (E_RNA) where: Base-Base interactions energy: -319.202 where: short stacking energy: -137.523 Base-Backbone interact. energy: 0.417 local terms energy: -176.921082 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -28.211 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: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -445.116252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.116252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.116252 (E_RNA) where: Base-Base interactions energy: -271.816 where: short stacking energy: -129.262 Base-Backbone interact. energy: -1.191 local terms energy: -172.109922 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -31.429 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: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -218.367310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.367310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.367310 (E_RNA) where: Base-Base interactions energy: -90.297 where: short stacking energy: -80.085 Base-Backbone interact. energy: 0.279 local terms energy: -128.349464 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -2.955 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: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -900.381221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.381221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.381221 (E_RNA) where: Base-Base interactions energy: -630.110 where: short stacking energy: -260.169 Base-Backbone interact. energy: -1.394 local terms energy: -268.877098 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -60.137 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -79.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -843.750020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.750020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.750020 (E_RNA) where: Base-Base interactions energy: -599.083 where: short stacking energy: -244.500 Base-Backbone interact. energy: -0.538 local terms energy: -244.128607 where: bonds (distance) C4'-P energy: -53.417 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -68.900 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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -802.682341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.682341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.682341 (E_RNA) where: Base-Base interactions energy: -544.262 where: short stacking energy: -224.494 Base-Backbone interact. energy: -0.182 local terms energy: -258.237949 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -45.527 tors. eta vs tors. theta energy: -67.978 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -781.234827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.234827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.234827 (E_RNA) where: Base-Base interactions energy: -534.110 where: short stacking energy: -234.964 Base-Backbone interact. energy: -0.899 local terms energy: -246.225746 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -54.299 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -73.165 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: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -747.542857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.542857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.542857 (E_RNA) where: Base-Base interactions energy: -508.774 where: short stacking energy: -223.951 Base-Backbone interact. energy: 0.443 local terms energy: -239.212228 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -48.947 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -64.142 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: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -672.190523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.190523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.190523 (E_RNA) where: Base-Base interactions energy: -439.194 where: short stacking energy: -213.196 Base-Backbone interact. energy: 0.933 local terms energy: -233.929453 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -58.387 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: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -549.400663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.400663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.400663 (E_RNA) where: Base-Base interactions energy: -356.859 where: short stacking energy: -167.377 Base-Backbone interact. energy: 0.790 local terms energy: -193.332257 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -45.613 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: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -485.225023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.225023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.225023 (E_RNA) where: Base-Base interactions energy: -308.116 where: short stacking energy: -144.967 Base-Backbone interact. energy: -1.621 local terms energy: -175.487745 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -426.792184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.792184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.792184 (E_RNA) where: Base-Base interactions energy: -250.045 where: short stacking energy: -116.094 Base-Backbone interact. energy: -1.671 local terms energy: -175.075877 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -25.548 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: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -218.417761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.417761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.417761 (E_RNA) where: Base-Base interactions energy: -75.545 where: short stacking energy: -65.607 Base-Backbone interact. energy: -0.274 local terms energy: -142.598135 where: bonds (distance) C4'-P energy: -49.415 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -2.583 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: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -886.849644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.849644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.849644 (E_RNA) where: Base-Base interactions energy: -614.884 where: short stacking energy: -252.158 Base-Backbone interact. energy: -2.361 local terms energy: -269.604361 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -60.587 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -79.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -845.473201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.473201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.473201 (E_RNA) where: Base-Base interactions energy: -599.689 where: short stacking energy: -258.547 Base-Backbone interact. energy: -0.112 local terms energy: -245.671661 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -72.437 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: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -809.810347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.810347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.810347 (E_RNA) where: Base-Base interactions energy: -564.638 where: short stacking energy: -248.165 Base-Backbone interact. energy: -0.087 local terms energy: -245.085743 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -75.171 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: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -786.350809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.350809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.350809 (E_RNA) where: Base-Base interactions energy: -540.926 where: short stacking energy: -240.091 Base-Backbone interact. energy: 2.858 local terms energy: -248.282703 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -71.035 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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -782.567192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.567192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.567192 (E_RNA) where: Base-Base interactions energy: -548.132 where: short stacking energy: -230.361 Base-Backbone interact. energy: -0.417 local terms energy: -234.018230 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -41.691 tors. eta vs tors. theta energy: -70.261 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: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -690.848837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.848837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.848837 (E_RNA) where: Base-Base interactions energy: -459.665 where: short stacking energy: -205.723 Base-Backbone interact. energy: -1.008 local terms energy: -230.175778 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -62.862 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: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -547.771797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.771797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.771797 (E_RNA) where: Base-Base interactions energy: -339.923 where: short stacking energy: -158.021 Base-Backbone interact. energy: -1.204 local terms energy: -206.645016 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -41.525 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: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -468.625437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.625437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.625437 (E_RNA) where: Base-Base interactions energy: -292.455 where: short stacking energy: -133.401 Base-Backbone interact. energy: 0.081 local terms energy: -176.251341 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -24.268 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: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -392.893348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.893348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.893348 (E_RNA) where: Base-Base interactions energy: -240.058 where: short stacking energy: -125.196 Base-Backbone interact. energy: 4.608 local terms energy: -157.443132 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -14.203 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: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -244.509172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.509172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.509172 (E_RNA) where: Base-Base interactions energy: -99.563 where: short stacking energy: -69.084 Base-Backbone interact. energy: -1.271 local terms energy: -143.675409 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: 2.268 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -903.010861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.010861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.010861 (E_RNA) where: Base-Base interactions energy: -619.022 where: short stacking energy: -260.975 Base-Backbone interact. energy: 0.213 local terms energy: -284.201894 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -42.638 tors. eta vs tors. theta energy: -75.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -835.516225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.516225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.516225 (E_RNA) where: Base-Base interactions energy: -586.655 where: short stacking energy: -244.666 Base-Backbone interact. energy: 0.696 local terms energy: -249.557014 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -64.463 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: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -774.859390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.859390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.859390 (E_RNA) where: Base-Base interactions energy: -547.557 where: short stacking energy: -242.180 Base-Backbone interact. energy: -0.538 local terms energy: -226.764517 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -68.633 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: 280 Temperature: 1.050000 Total energy: -790.097482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.097482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.097482 (E_RNA) where: Base-Base interactions energy: -531.695 where: short stacking energy: -217.444 Base-Backbone interact. energy: -0.509 local terms energy: -257.893499 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -70.151 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: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -755.791732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.791732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.791732 (E_RNA) where: Base-Base interactions energy: -514.792 where: short stacking energy: -223.642 Base-Backbone interact. energy: 0.914 local terms energy: -241.913463 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -44.826 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -68.400 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: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -692.795465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.795465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.795465 (E_RNA) where: Base-Base interactions energy: -465.344 where: short stacking energy: -210.410 Base-Backbone interact. energy: -0.859 local terms energy: -226.592842 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -58.827 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: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -546.075070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.075070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.075070 (E_RNA) where: Base-Base interactions energy: -350.425 where: short stacking energy: -162.180 Base-Backbone interact. energy: -1.928 local terms energy: -193.722581 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -50.472 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -38.041 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: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -486.020543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.020543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.020543 (E_RNA) where: Base-Base interactions energy: -308.611 where: short stacking energy: -143.752 Base-Backbone interact. energy: -0.704 local terms energy: -176.705595 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -34.006 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: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -417.711830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.711830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.711830 (E_RNA) where: Base-Base interactions energy: -260.273 where: short stacking energy: -126.057 Base-Backbone interact. energy: -0.383 local terms energy: -157.055518 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -40.624 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -19.306 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: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -243.568877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.568877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.568877 (E_RNA) where: Base-Base interactions energy: -80.454 where: short stacking energy: -65.208 Base-Backbone interact. energy: 2.422 local terms energy: -165.536965 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -12.171 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: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -880.632523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.632523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.632523 (E_RNA) where: Base-Base interactions energy: -620.075 where: short stacking energy: -263.810 Base-Backbone interact. energy: -1.203 local terms energy: -259.354635 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -77.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -839.917951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.917951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.917951 (E_RNA) where: Base-Base interactions energy: -604.024 where: short stacking energy: -249.279 Base-Backbone interact. energy: -0.382 local terms energy: -235.512017 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -59.326 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: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -783.819342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.819342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.819342 (E_RNA) where: Base-Base interactions energy: -531.680 where: short stacking energy: -228.518 Base-Backbone interact. energy: -1.622 local terms energy: -250.516792 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -64.274 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: 281 Temperature: 1.050000 Total energy: -775.924187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.924187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.924187 (E_RNA) where: Base-Base interactions energy: -548.062 where: short stacking energy: -228.398 Base-Backbone interact. energy: -0.428 local terms energy: -227.434166 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -65.044 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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -738.335848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.335848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.335848 (E_RNA) where: Base-Base interactions energy: -521.570 where: short stacking energy: -225.379 Base-Backbone interact. energy: -0.558 local terms energy: -216.207772 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -66.731 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: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -717.237620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.237620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.237620 (E_RNA) where: Base-Base interactions energy: -487.454 where: short stacking energy: -227.428 Base-Backbone interact. energy: -1.285 local terms energy: -228.498608 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -63.541 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: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -540.534996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.534996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.534996 (E_RNA) where: Base-Base interactions energy: -342.546 where: short stacking energy: -164.903 Base-Backbone interact. energy: -1.195 local terms energy: -196.793125 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -37.188 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: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -519.222273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.222273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.222273 (E_RNA) where: Base-Base interactions energy: -363.195 where: short stacking energy: -153.510 Base-Backbone interact. energy: 1.355 local terms energy: -157.382481 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -32.465 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: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -401.502352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.502352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.502352 (E_RNA) where: Base-Base interactions energy: -239.988 where: short stacking energy: -99.388 Base-Backbone interact. energy: -0.713 local terms energy: -160.802020 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -8.477 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: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -228.944337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.944337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.944337 (E_RNA) where: Base-Base interactions energy: -87.784 where: short stacking energy: -74.500 Base-Backbone interact. energy: 0.159 local terms energy: -141.318553 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -0.253 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: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -891.842081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.842081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.842081 (E_RNA) where: Base-Base interactions energy: -627.820 where: short stacking energy: -260.320 Base-Backbone interact. energy: -2.626 local terms energy: -261.396003 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -75.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -843.111237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.111237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.111237 (E_RNA) where: Base-Base interactions energy: -600.911 where: short stacking energy: -241.161 Base-Backbone interact. energy: 0.161 local terms energy: -242.361758 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -68.117 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: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -789.815544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.815544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.815544 (E_RNA) where: Base-Base interactions energy: -535.974 where: short stacking energy: -216.065 Base-Backbone interact. energy: -0.898 local terms energy: -252.943369 where: bonds (distance) C4'-P energy: -52.983 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -39.756 tors. eta vs tors. theta energy: -68.763 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: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -769.546522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.546522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.546522 (E_RNA) where: Base-Base interactions energy: -525.356 where: short stacking energy: -225.841 Base-Backbone interact. energy: -0.927 local terms energy: -243.263324 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -64.730 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: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -758.339877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.339877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.339877 (E_RNA) where: Base-Base interactions energy: -528.314 where: short stacking energy: -225.746 Base-Backbone interact. energy: -1.700 local terms energy: -228.326624 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -63.980 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: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -667.057712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.057712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.057712 (E_RNA) where: Base-Base interactions energy: -450.246 where: short stacking energy: -211.551 Base-Backbone interact. energy: 2.716 local terms energy: -219.527995 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -50.230 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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -545.633700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.633700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.633700 (E_RNA) where: Base-Base interactions energy: -342.090 where: short stacking energy: -172.155 Base-Backbone interact. energy: -0.429 local terms energy: -203.114585 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -48.111 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: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -524.736193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.736193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.736193 (E_RNA) where: Base-Base interactions energy: -345.804 where: short stacking energy: -143.916 Base-Backbone interact. energy: -1.436 local terms energy: -177.496882 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -30.096 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: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -492.237808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.237808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.237808 (E_RNA) where: Base-Base interactions energy: -312.166 where: short stacking energy: -161.131 Base-Backbone interact. energy: 1.805 local terms energy: -181.876925 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -34.555 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: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -225.126477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.126477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.126477 (E_RNA) where: Base-Base interactions energy: -86.125 where: short stacking energy: -69.659 Base-Backbone interact. energy: -1.282 local terms energy: -137.720123 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: 1.603 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: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -883.033604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.033604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.033604 (E_RNA) where: Base-Base interactions energy: -608.084 where: short stacking energy: -252.917 Base-Backbone interact. energy: -0.885 local terms energy: -274.064922 where: bonds (distance) C4'-P energy: -54.138 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -76.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -848.119105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.119105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.119105 (E_RNA) where: Base-Base interactions energy: -593.407 where: short stacking energy: -238.622 Base-Backbone interact. energy: -2.156 local terms energy: -252.555730 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -65.211 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: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -802.854788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.854788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.854788 (E_RNA) where: Base-Base interactions energy: -550.336 where: short stacking energy: -246.006 Base-Backbone interact. energy: -0.884 local terms energy: -251.635078 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -77.484 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: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -779.434609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.434609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.434609 (E_RNA) where: Base-Base interactions energy: -529.849 where: short stacking energy: -235.421 Base-Backbone interact. energy: -0.898 local terms energy: -248.687454 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -67.405 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: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -726.297442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.297442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.297442 (E_RNA) where: Base-Base interactions energy: -494.496 where: short stacking energy: -214.173 Base-Backbone interact. energy: -2.029 local terms energy: -229.772779 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -58.950 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: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -668.330134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.330134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.330134 (E_RNA) where: Base-Base interactions energy: -447.268 where: short stacking energy: -211.900 Base-Backbone interact. energy: -1.304 local terms energy: -219.758356 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -65.808 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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -547.190586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.190586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.190586 (E_RNA) where: Base-Base interactions energy: -339.332 where: short stacking energy: -174.306 Base-Backbone interact. energy: -0.487 local terms energy: -207.372108 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -43.630 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: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -477.498602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.498602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.498602 (E_RNA) where: Base-Base interactions energy: -292.277 where: short stacking energy: -146.885 Base-Backbone interact. energy: 3.492 local terms energy: -188.713744 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -28.710 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: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -516.238569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.238569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.238569 (E_RNA) where: Base-Base interactions energy: -339.115 where: short stacking energy: -159.662 Base-Backbone interact. energy: 2.255 local terms energy: -179.378604 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -31.606 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: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -229.927711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.927711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.927711 (E_RNA) where: Base-Base interactions energy: -100.771 where: short stacking energy: -78.187 Base-Backbone interact. energy: -0.935 local terms energy: -128.222258 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -1.662 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: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -859.782705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.782705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.782705 (E_RNA) where: Base-Base interactions energy: -597.805 where: short stacking energy: -236.235 Base-Backbone interact. energy: -1.814 local terms energy: -260.164177 where: bonds (distance) C4'-P energy: -55.835 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -67.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -854.668340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.668340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.668340 (E_RNA) where: Base-Base interactions energy: -605.742 where: short stacking energy: -256.187 Base-Backbone interact. energy: 1.047 local terms energy: -249.973047 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -70.634 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: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -788.585817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.585817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.585817 (E_RNA) where: Base-Base interactions energy: -532.093 where: short stacking energy: -239.154 Base-Backbone interact. energy: -0.800 local terms energy: -255.693426 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -40.306 tors. eta vs tors. theta energy: -70.897 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: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -758.634394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.634394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.634394 (E_RNA) where: Base-Base interactions energy: -513.788 where: short stacking energy: -219.845 Base-Backbone interact. energy: -1.315 local terms energy: -243.532005 where: bonds (distance) C4'-P energy: -48.297 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -63.570 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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -765.437273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.437273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.437273 (E_RNA) where: Base-Base interactions energy: -522.966 where: short stacking energy: -222.760 Base-Backbone interact. energy: -0.951 local terms energy: -241.520556 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -69.961 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: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -667.343775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.343775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.343775 (E_RNA) where: Base-Base interactions energy: -443.661 where: short stacking energy: -187.930 Base-Backbone interact. energy: -1.246 local terms energy: -222.437571 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -58.138 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: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -549.586626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.586626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.586626 (E_RNA) where: Base-Base interactions energy: -356.609 where: short stacking energy: -165.612 Base-Backbone interact. energy: 0.171 local terms energy: -193.149022 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -40.344 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: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -476.683424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.683424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.683424 (E_RNA) where: Base-Base interactions energy: -303.050 where: short stacking energy: -126.903 Base-Backbone interact. energy: -1.502 local terms energy: -172.131743 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -20.876 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: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -539.932022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.932022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.932022 (E_RNA) where: Base-Base interactions energy: -367.586 where: short stacking energy: -167.498 Base-Backbone interact. energy: 0.159 local terms energy: -172.504841 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -35.158 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: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -213.365302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.365302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.365302 (E_RNA) where: Base-Base interactions energy: -71.738 where: short stacking energy: -59.896 Base-Backbone interact. energy: 1.072 local terms energy: -142.699393 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -7.104 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: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -855.382877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.382877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.382877 (E_RNA) where: Base-Base interactions energy: -594.957 where: short stacking energy: -236.294 Base-Backbone interact. energy: -2.349 local terms energy: -258.077473 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -66.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -862.529017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.529017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.529017 (E_RNA) where: Base-Base interactions energy: -613.773 where: short stacking energy: -259.447 Base-Backbone interact. energy: 3.501 local terms energy: -252.256455 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -72.324 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: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -796.150220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.150220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.150220 (E_RNA) where: Base-Base interactions energy: -551.569 where: short stacking energy: -226.105 Base-Backbone interact. energy: -3.319 local terms energy: -241.261915 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -65.179 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: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -761.382790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.382790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.382790 (E_RNA) where: Base-Base interactions energy: -509.669 where: short stacking energy: -229.668 Base-Backbone interact. energy: -1.180 local terms energy: -250.533201 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -70.927 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: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -721.023777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.023777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.023777 (E_RNA) where: Base-Base interactions energy: -493.671 where: short stacking energy: -218.047 Base-Backbone interact. energy: -1.943 local terms energy: -225.409116 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -58.143 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: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -699.997199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.997199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.997199 (E_RNA) where: Base-Base interactions energy: -472.249 where: short stacking energy: -216.060 Base-Backbone interact. energy: 0.040 local terms energy: -227.787791 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -59.754 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -568.311243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.311243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.311243 (E_RNA) where: Base-Base interactions energy: -385.574 where: short stacking energy: -173.396 Base-Backbone interact. energy: -0.912 local terms energy: -181.825004 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -35.999 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -556.874918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.874918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.874918 (E_RNA) where: Base-Base interactions energy: -374.097 where: short stacking energy: -154.687 Base-Backbone interact. energy: 0.924 local terms energy: -183.701502 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -38.611 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: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -436.114199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.114199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.114199 (E_RNA) where: Base-Base interactions energy: -276.253 where: short stacking energy: -110.031 Base-Backbone interact. energy: -1.171 local terms energy: -158.689946 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -3.963 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: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -208.157953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.157953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.157953 (E_RNA) where: Base-Base interactions energy: -78.793 where: short stacking energy: -73.548 Base-Backbone interact. energy: 3.990 local terms energy: -133.354665 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: 7.763 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: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -848.909264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.909264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.909264 (E_RNA) where: Base-Base interactions energy: -600.135 where: short stacking energy: -240.478 Base-Backbone interact. energy: -0.765 local terms energy: -248.008941 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -64.599 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: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -855.688520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.688520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.688520 (E_RNA) where: Base-Base interactions energy: -596.134 where: short stacking energy: -248.575 Base-Backbone interact. energy: -0.352 local terms energy: -259.203134 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -71.772 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: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -789.366390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.366390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.366390 (E_RNA) where: Base-Base interactions energy: -537.746 where: short stacking energy: -232.801 Base-Backbone interact. energy: -2.091 local terms energy: -249.529553 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -65.900 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: 286 Temperature: 1.050000 Total energy: -773.105043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.105043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.105043 (E_RNA) where: Base-Base interactions energy: -529.078 where: short stacking energy: -246.282 Base-Backbone interact. energy: -0.593 local terms energy: -243.434130 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -74.770 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: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -741.740913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.740913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.740913 (E_RNA) where: Base-Base interactions energy: -501.371 where: short stacking energy: -224.119 Base-Backbone interact. energy: -0.418 local terms energy: -239.951398 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -40.542 tors. eta vs tors. theta energy: -65.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -677.819366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.819366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.819366 (E_RNA) where: Base-Base interactions energy: -464.806 where: short stacking energy: -215.213 Base-Backbone interact. energy: -1.596 local terms energy: -211.417454 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -61.139 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -598.953856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.953856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.953856 (E_RNA) where: Base-Base interactions energy: -400.393 where: short stacking energy: -180.636 Base-Backbone interact. energy: 3.731 local terms energy: -202.292233 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -41.804 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: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -545.135226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.135226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.135226 (E_RNA) where: Base-Base interactions energy: -362.519 where: short stacking energy: -171.950 Base-Backbone interact. energy: -1.376 local terms energy: -181.240339 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -42.521 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: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -436.097204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.097204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.097204 (E_RNA) where: Base-Base interactions energy: -269.076 where: short stacking energy: -116.775 Base-Backbone interact. energy: -0.163 local terms energy: -166.857722 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -24.687 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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -223.232197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.232197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.232197 (E_RNA) where: Base-Base interactions energy: -86.800 where: short stacking energy: -71.782 Base-Backbone interact. energy: -0.591 local terms energy: -135.841456 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: 1.278 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: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -858.287387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.287387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.287387 (E_RNA) where: Base-Base interactions energy: -610.733 where: short stacking energy: -232.323 Base-Backbone interact. energy: -1.190 local terms energy: -246.364364 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -63.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -854.378714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.378714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.378714 (E_RNA) where: Base-Base interactions energy: -607.099 where: short stacking energy: -236.380 Base-Backbone interact. energy: -1.410 local terms energy: -245.869422 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -35.595 tors. eta vs tors. theta energy: -65.842 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: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -777.695317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.695317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.695317 (E_RNA) where: Base-Base interactions energy: -525.278 where: short stacking energy: -242.790 Base-Backbone interact. energy: -1.494 local terms energy: -250.924073 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -41.655 tors. eta vs tors. theta energy: -74.462 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: 287 Temperature: 1.050000 Total energy: -791.505692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.505692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.505692 (E_RNA) where: Base-Base interactions energy: -551.008 where: short stacking energy: -233.648 Base-Backbone interact. energy: -0.026 local terms energy: -240.471547 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -72.827 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: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -715.606216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.606216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.606216 (E_RNA) where: Base-Base interactions energy: -484.459 where: short stacking energy: -218.340 Base-Backbone interact. energy: -0.277 local terms energy: -230.870298 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -57.913 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: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -674.203034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.203034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.203034 (E_RNA) where: Base-Base interactions energy: -465.869 where: short stacking energy: -200.380 Base-Backbone interact. energy: -1.913 local terms energy: -206.420551 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -52.563 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: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -598.414227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.414227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.414227 (E_RNA) where: Base-Base interactions energy: -401.328 where: short stacking energy: -167.024 Base-Backbone interact. energy: -1.878 local terms energy: -195.208409 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -35.163 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: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -534.587135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.587135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.587135 (E_RNA) where: Base-Base interactions energy: -347.979 where: short stacking energy: -158.953 Base-Backbone interact. energy: 0.586 local terms energy: -187.193283 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -34.148 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: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -453.521150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.521150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.521150 (E_RNA) where: Base-Base interactions energy: -258.653 where: short stacking energy: -129.029 Base-Backbone interact. energy: -0.843 local terms energy: -194.025063 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -35.125 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: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -207.760991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.760991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.760991 (E_RNA) where: Base-Base interactions energy: -72.498 where: short stacking energy: -63.137 Base-Backbone interact. energy: -1.238 local terms energy: -134.024832 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: 11.232 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: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -874.049276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.049276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.049276 (E_RNA) where: Base-Base interactions energy: -621.749 where: short stacking energy: -251.153 Base-Backbone interact. energy: -0.644 local terms energy: -251.656702 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -74.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -853.267113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.267113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.267113 (E_RNA) where: Base-Base interactions energy: -611.068 where: short stacking energy: -235.639 Base-Backbone interact. energy: -0.613 local terms energy: -241.585878 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -61.219 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: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -788.125839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.125839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.125839 (E_RNA) where: Base-Base interactions energy: -536.561 where: short stacking energy: -236.876 Base-Backbone interact. energy: -0.255 local terms energy: -251.309841 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -70.963 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: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -782.442679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.442679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.442679 (E_RNA) where: Base-Base interactions energy: -533.499 where: short stacking energy: -232.269 Base-Backbone interact. energy: -0.355 local terms energy: -248.589100 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -63.691 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: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -693.562905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.562905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.562905 (E_RNA) where: Base-Base interactions energy: -469.061 where: short stacking energy: -223.748 Base-Backbone interact. energy: -0.109 local terms energy: -224.393119 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -67.173 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: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -713.479232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.479232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.479232 (E_RNA) where: Base-Base interactions energy: -486.400 where: short stacking energy: -205.171 Base-Backbone interact. energy: 0.072 local terms energy: -227.151715 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -59.495 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: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -573.005872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.005872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005872 (E_RNA) where: Base-Base interactions energy: -370.999 where: short stacking energy: -184.668 Base-Backbone interact. energy: -0.347 local terms energy: -201.659114 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -42.132 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -589.543583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.543583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.543583 (E_RNA) where: Base-Base interactions energy: -406.429 where: short stacking energy: -173.953 Base-Backbone interact. energy: 3.690 local terms energy: -186.804456 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -42.461 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: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -396.615984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.615984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.615984 (E_RNA) where: Base-Base interactions energy: -231.902 where: short stacking energy: -95.824 Base-Backbone interact. energy: -1.480 local terms energy: -163.234118 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -4.592 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: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -226.478869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.478869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.478869 (E_RNA) where: Base-Base interactions energy: -88.451 where: short stacking energy: -78.853 Base-Backbone interact. energy: -0.362 local terms energy: -137.665886 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: 1.631 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: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -885.379239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.379239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.379239 (E_RNA) where: Base-Base interactions energy: -628.432 where: short stacking energy: -265.103 Base-Backbone interact. energy: 0.111 local terms energy: -257.058128 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -56.857 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -73.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -812.622570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.622570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.622570 (E_RNA) where: Base-Base interactions energy: -555.812 where: short stacking energy: -246.730 Base-Backbone interact. energy: -1.045 local terms energy: -255.765308 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -70.717 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: 289 Temperature: 1.000000 Total energy: -832.828193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.828193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.828193 (E_RNA) where: Base-Base interactions energy: -595.384 where: short stacking energy: -226.984 Base-Backbone interact. energy: 1.113 local terms energy: -238.556872 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -42.625 tors. eta vs tors. theta energy: -62.389 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: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -762.418530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.418530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.418530 (E_RNA) where: Base-Base interactions energy: -530.768 where: short stacking energy: -214.324 Base-Backbone interact. energy: -1.453 local terms energy: -230.197460 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -62.455 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: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -704.081259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.081259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.081259 (E_RNA) where: Base-Base interactions energy: -472.963 where: short stacking energy: -226.963 Base-Backbone interact. energy: -0.728 local terms energy: -230.390281 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -56.934 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: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -723.824087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.824087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.824087 (E_RNA) where: Base-Base interactions energy: -495.030 where: short stacking energy: -210.330 Base-Backbone interact. energy: -0.452 local terms energy: -228.342341 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -62.025 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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -541.680517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.680517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.680517 (E_RNA) where: Base-Base interactions energy: -330.693 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.175 local terms energy: -210.812683 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -34.978 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: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -600.487962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.487962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.487962 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -176.900 Base-Backbone interact. energy: -0.004 local terms energy: -187.637344 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -43.519 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: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -399.884511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.884511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.884511 (E_RNA) where: Base-Base interactions energy: -236.921 where: short stacking energy: -100.006 Base-Backbone interact. energy: 1.639 local terms energy: -164.602038 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -24.450 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: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -237.472922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.472922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.472922 (E_RNA) where: Base-Base interactions energy: -84.872 where: short stacking energy: -79.980 Base-Backbone interact. energy: 1.040 local terms energy: -153.641138 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -13.271 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: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -888.323624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.323624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.323624 (E_RNA) where: Base-Base interactions energy: -609.325 where: short stacking energy: -240.599 Base-Backbone interact. energy: -1.992 local terms energy: -277.006457 where: bonds (distance) C4'-P energy: -56.291 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -57.014 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -76.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -809.806334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.806334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.806334 (E_RNA) where: Base-Base interactions energy: -540.504 where: short stacking energy: -235.241 Base-Backbone interact. energy: -1.449 local terms energy: -267.853529 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -75.795 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: -847.203895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.203895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.203895 (E_RNA) where: Base-Base interactions energy: -608.573 where: short stacking energy: -239.994 Base-Backbone interact. energy: -0.507 local terms energy: -238.123379 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -68.425 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -762.613069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.613069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.613069 (E_RNA) where: Base-Base interactions energy: -539.626 where: short stacking energy: -229.631 Base-Backbone interact. energy: 2.578 local terms energy: -225.565325 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -59.421 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: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -721.267347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.267347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.267347 (E_RNA) where: Base-Base interactions energy: -494.453 where: short stacking energy: -201.795 Base-Backbone interact. energy: -0.703 local terms energy: -226.110962 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -54.519 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -60.011 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: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -697.532323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.532323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.532323 (E_RNA) where: Base-Base interactions energy: -481.243 where: short stacking energy: -204.712 Base-Backbone interact. energy: -0.982 local terms energy: -215.307717 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -59.620 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: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -565.722427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.722427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.722427 (E_RNA) where: Base-Base interactions energy: -373.396 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.773 local terms energy: -191.553241 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -30.459 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: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -524.025554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.025554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.025554 (E_RNA) where: Base-Base interactions energy: -323.664 where: short stacking energy: -138.799 Base-Backbone interact. energy: -1.104 local terms energy: -199.257057 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -35.647 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: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -419.143028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.143028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.143028 (E_RNA) where: Base-Base interactions energy: -265.204 where: short stacking energy: -118.828 Base-Backbone interact. energy: 0.049 local terms energy: -153.987342 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -16.945 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: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -229.438505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.438505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.438505 (E_RNA) where: Base-Base interactions energy: -90.717 where: short stacking energy: -50.604 Base-Backbone interact. energy: -1.911 local terms energy: -136.810153 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: 6.484 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: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -879.003954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.003954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.003954 (E_RNA) where: Base-Base interactions energy: -619.483 where: short stacking energy: -248.814 Base-Backbone interact. energy: -1.594 local terms energy: -257.926606 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -72.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -859.750244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.750244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.750244 (E_RNA) where: Base-Base interactions energy: -606.258 where: short stacking energy: -249.715 Base-Backbone interact. energy: -1.582 local terms energy: -251.909954 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -74.983 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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -806.294110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.294110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.294110 (E_RNA) where: Base-Base interactions energy: -546.869 where: short stacking energy: -240.033 Base-Backbone interact. energy: -0.416 local terms energy: -259.008988 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -76.358 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: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -760.633864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.633864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.633864 (E_RNA) where: Base-Base interactions energy: -538.147 where: short stacking energy: -233.437 Base-Backbone interact. energy: -0.729 local terms energy: -221.757568 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -68.830 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: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -757.743378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.743378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.743378 (E_RNA) where: Base-Base interactions energy: -515.119 where: short stacking energy: -226.481 Base-Backbone interact. energy: -0.363 local terms energy: -242.261592 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -64.992 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: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -688.477799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.477799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.477799 (E_RNA) where: Base-Base interactions energy: -454.147 where: short stacking energy: -208.357 Base-Backbone interact. energy: -0.313 local terms energy: -234.018287 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -60.801 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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -582.401378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.401378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.401378 (E_RNA) where: Base-Base interactions energy: -382.515 where: short stacking energy: -169.899 Base-Backbone interact. energy: -0.735 local terms energy: -199.151164 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -35.069 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: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -514.558365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.558365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.558365 (E_RNA) where: Base-Base interactions energy: -325.611 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.945 local terms energy: -188.002501 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -38.930 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: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -424.381043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.381043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.381043 (E_RNA) where: Base-Base interactions energy: -270.461 where: short stacking energy: -113.578 Base-Backbone interact. energy: -1.394 local terms energy: -152.526563 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -12.245 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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -231.008773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.008773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.008773 (E_RNA) where: Base-Base interactions energy: -101.735 where: short stacking energy: -65.443 Base-Backbone interact. energy: 4.205 local terms energy: -133.479014 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: 9.045 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: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -855.339233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.339233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.339233 (E_RNA) where: Base-Base interactions energy: -610.726 where: short stacking energy: -242.211 Base-Backbone interact. energy: -0.660 local terms energy: -243.952594 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -71.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -862.547209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.547209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.547209 (E_RNA) where: Base-Base interactions energy: -595.156 where: short stacking energy: -259.299 Base-Backbone interact. energy: -0.511 local terms energy: -266.880432 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -55.060 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -75.264 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -823.160678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.160678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.160678 (E_RNA) where: Base-Base interactions energy: -562.478 where: short stacking energy: -248.009 Base-Backbone interact. energy: -0.633 local terms energy: -260.049110 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -75.773 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: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -759.793638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.793638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.793638 (E_RNA) where: Base-Base interactions energy: -528.321 where: short stacking energy: -224.171 Base-Backbone interact. energy: 1.733 local terms energy: -233.205924 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -64.435 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: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -743.497889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.497889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.497889 (E_RNA) where: Base-Base interactions energy: -526.547 where: short stacking energy: -230.635 Base-Backbone interact. energy: -0.259 local terms energy: -216.691280 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -61.908 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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -666.299799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.299799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.299799 (E_RNA) where: Base-Base interactions energy: -435.687 where: short stacking energy: -199.255 Base-Backbone interact. energy: -1.237 local terms energy: -229.375708 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -54.241 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: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -602.915714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.915714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.915714 (E_RNA) where: Base-Base interactions energy: -395.400 where: short stacking energy: -177.184 Base-Backbone interact. energy: 1.350 local terms energy: -208.866031 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -41.443 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: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -537.845807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.845807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.845807 (E_RNA) where: Base-Base interactions energy: -337.056 where: short stacking energy: -169.651 Base-Backbone interact. energy: -1.304 local terms energy: -199.485678 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -37.711 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: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -410.011285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.011285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.011285 (E_RNA) where: Base-Base interactions energy: -272.660 where: short stacking energy: -130.848 Base-Backbone interact. energy: -0.956 local terms energy: -136.394665 where: bonds (distance) C4'-P energy: -33.557 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -16.280 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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -211.803035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.803035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.803035 (E_RNA) where: Base-Base interactions energy: -66.858 where: short stacking energy: -58.519 Base-Backbone interact. energy: 0.474 local terms energy: -145.418927 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: 5.487 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: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -870.848027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.848027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.848027 (E_RNA) where: Base-Base interactions energy: -620.966 where: short stacking energy: -244.782 Base-Backbone interact. energy: -0.537 local terms energy: -249.345094 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -66.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -865.424105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.424105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.424105 (E_RNA) where: Base-Base interactions energy: -604.808 where: short stacking energy: -260.296 Base-Backbone interact. energy: -1.588 local terms energy: -259.028186 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -75.557 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: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -820.283770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.283770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.283770 (E_RNA) where: Base-Base interactions energy: -556.568 where: short stacking energy: -252.005 Base-Backbone interact. energy: -0.248 local terms energy: -263.468098 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -59.440 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -82.668 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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -773.339606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.339606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.339606 (E_RNA) where: Base-Base interactions energy: -547.265 where: short stacking energy: -237.581 Base-Backbone interact. energy: -0.944 local terms energy: -225.130090 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -61.198 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: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -716.362408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.362408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.362408 (E_RNA) where: Base-Base interactions energy: -498.402 where: short stacking energy: -205.651 Base-Backbone interact. energy: -0.547 local terms energy: -217.413821 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -55.119 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: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -654.228724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.228724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.228724 (E_RNA) where: Base-Base interactions energy: -437.491 where: short stacking energy: -219.101 Base-Backbone interact. energy: -1.724 local terms energy: -215.013944 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -56.009 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: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -577.662543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.662543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.662543 (E_RNA) where: Base-Base interactions energy: -384.642 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.490 local terms energy: -192.530679 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -46.179 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -39.072 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: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -433.322570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.322570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.322570 (E_RNA) where: Base-Base interactions energy: -272.832 where: short stacking energy: -130.926 Base-Backbone interact. energy: 0.782 local terms energy: -161.272623 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -22.225 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: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -497.623725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.623725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.623725 (E_RNA) where: Base-Base interactions energy: -318.091 where: short stacking energy: -144.826 Base-Backbone interact. energy: -0.792 local terms energy: -178.740672 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -36.427 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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -274.640152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.640152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.640152 (E_RNA) where: Base-Base interactions energy: -143.701 where: short stacking energy: -94.565 Base-Backbone interact. energy: 1.651 local terms energy: -132.590793 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -11.429 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: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -893.566802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.566802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.566802 (E_RNA) where: Base-Base interactions energy: -625.659 where: short stacking energy: -251.807 Base-Backbone interact. energy: -3.244 local terms energy: -264.663584 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -76.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -865.004934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.004934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.004934 (E_RNA) where: Base-Base interactions energy: -602.286 where: short stacking energy: -253.146 Base-Backbone interact. energy: -0.880 local terms energy: -261.839514 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -71.352 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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -814.429871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.429871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.429871 (E_RNA) where: Base-Base interactions energy: -542.843 where: short stacking energy: -248.599 Base-Backbone interact. energy: -0.440 local terms energy: -271.147193 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -79.990 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -780.808147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.808147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.808147 (E_RNA) where: Base-Base interactions energy: -537.180 where: short stacking energy: -222.668 Base-Backbone interact. energy: -0.620 local terms energy: -243.008372 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -54.703 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -62.311 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: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -733.133308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.133308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.133308 (E_RNA) where: Base-Base interactions energy: -513.329 where: short stacking energy: -212.340 Base-Backbone interact. energy: 0.099 local terms energy: -219.903222 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -57.936 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: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -656.208146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.208146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.208146 (E_RNA) where: Base-Base interactions energy: -456.005 where: short stacking energy: -202.925 Base-Backbone interact. energy: -1.109 local terms energy: -199.093869 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -55.713 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: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -617.245663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.245663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.245663 (E_RNA) where: Base-Base interactions energy: -405.828 where: short stacking energy: -164.414 Base-Backbone interact. energy: -1.140 local terms energy: -210.276969 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -36.409 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: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -490.896795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.896795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.896795 (E_RNA) where: Base-Base interactions energy: -312.154 where: short stacking energy: -130.057 Base-Backbone interact. energy: -1.086 local terms energy: -177.656881 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -28.735 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: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -545.024349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.024349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.024349 (E_RNA) where: Base-Base interactions energy: -350.879 where: short stacking energy: -181.954 Base-Backbone interact. energy: -1.397 local terms energy: -192.748893 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -43.761 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: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -252.498117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.498117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.498117 (E_RNA) where: Base-Base interactions energy: -134.145 where: short stacking energy: -78.448 Base-Backbone interact. energy: 3.495 local terms energy: -121.848411 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -1.859 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: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -875.965554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.965554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.965554 (E_RNA) where: Base-Base interactions energy: -620.914 where: short stacking energy: -253.879 Base-Backbone interact. energy: -0.396 local terms energy: -254.655692 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -78.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -870.605237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.605237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.605237 (E_RNA) where: Base-Base interactions energy: -608.400 where: short stacking energy: -250.580 Base-Backbone interact. energy: -0.957 local terms energy: -261.248366 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -73.421 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: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -799.633126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.633126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.633126 (E_RNA) where: Base-Base interactions energy: -544.026 where: short stacking energy: -242.124 Base-Backbone interact. energy: -0.970 local terms energy: -254.637096 where: bonds (distance) C4'-P energy: -53.327 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -77.775 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: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -754.171361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.171361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.171361 (E_RNA) where: Base-Base interactions energy: -532.608 where: short stacking energy: -213.938 Base-Backbone interact. energy: -0.126 local terms energy: -221.437373 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -57.743 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: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -739.668863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.668863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.668863 (E_RNA) where: Base-Base interactions energy: -525.463 where: short stacking energy: -228.580 Base-Backbone interact. energy: -0.249 local terms energy: -213.956853 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -62.086 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -653.383783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.383783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.383783 (E_RNA) where: Base-Base interactions energy: -437.651 where: short stacking energy: -192.316 Base-Backbone interact. energy: 3.232 local terms energy: -218.964773 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -54.433 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: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -590.742591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.742591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.742591 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -162.323 Base-Backbone interact. energy: -0.987 local terms energy: -188.534935 where: bonds (distance) C4'-P energy: -41.312 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -31.367 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: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -545.205362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.205362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.205362 (E_RNA) where: Base-Base interactions energy: -351.624 where: short stacking energy: -173.165 Base-Backbone interact. energy: 0.398 local terms energy: -193.979215 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -43.803 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: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -464.461011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.461011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.461011 (E_RNA) where: Base-Base interactions energy: -303.969 where: short stacking energy: -130.882 Base-Backbone interact. energy: 1.367 local terms energy: -161.859208 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -24.076 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: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -205.843169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.843169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.843169 (E_RNA) where: Base-Base interactions energy: -66.555 where: short stacking energy: -49.436 Base-Backbone interact. energy: 1.619 local terms energy: -140.907613 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -1.924 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: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -892.541490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.541490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.541490 (E_RNA) where: Base-Base interactions energy: -622.048 where: short stacking energy: -252.992 Base-Backbone interact. energy: -1.528 local terms energy: -268.965128 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -42.263 tors. eta vs tors. theta energy: -71.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -866.049440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.049440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.049440 (E_RNA) where: Base-Base interactions energy: -618.300 where: short stacking energy: -252.406 Base-Backbone interact. energy: -1.704 local terms energy: -246.045237 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -68.172 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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -801.592760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.592760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.592760 (E_RNA) where: Base-Base interactions energy: -547.315 where: short stacking energy: -250.565 Base-Backbone interact. energy: -1.221 local terms energy: -253.056496 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -65.362 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: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -753.223532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.223532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.223532 (E_RNA) where: Base-Base interactions energy: -520.503 where: short stacking energy: -225.543 Base-Backbone interact. energy: -0.099 local terms energy: -232.621445 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -65.944 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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -730.667038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.667038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.667038 (E_RNA) where: Base-Base interactions energy: -504.328 where: short stacking energy: -222.576 Base-Backbone interact. energy: -3.626 local terms energy: -222.713438 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -61.653 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: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -657.686863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.686863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.686863 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -200.747 Base-Backbone interact. energy: -1.432 local terms energy: -224.951872 where: bonds (distance) C4'-P energy: -52.806 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -53.348 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: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -575.987518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.987518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.987518 (E_RNA) where: Base-Base interactions energy: -370.537 where: short stacking energy: -174.303 Base-Backbone interact. energy: 1.238 local terms energy: -206.688148 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -50.804 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: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -596.907925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.907925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.907925 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -162.235 Base-Backbone interact. energy: 0.175 local terms energy: -185.093037 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -30.069 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -458.750937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.750937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.750937 (E_RNA) where: Base-Base interactions energy: -285.407 where: short stacking energy: -117.077 Base-Backbone interact. energy: -1.654 local terms energy: -171.690206 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -23.065 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: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -209.435334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.435334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.435334 (E_RNA) where: Base-Base interactions energy: -70.096 where: short stacking energy: -66.414 Base-Backbone interact. energy: 0.436 local terms energy: -139.775285 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -3.835 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: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -878.292615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.292615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.292615 (E_RNA) where: Base-Base interactions energy: -616.856 where: short stacking energy: -256.573 Base-Backbone interact. energy: -0.744 local terms energy: -260.692825 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -72.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -851.629156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.629156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.629156 (E_RNA) where: Base-Base interactions energy: -591.550 where: short stacking energy: -244.924 Base-Backbone interact. energy: 3.261 local terms energy: -263.341041 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -75.581 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: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -807.253459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.253459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.253459 (E_RNA) where: Base-Base interactions energy: -546.791 where: short stacking energy: -244.863 Base-Backbone interact. energy: -1.348 local terms energy: -259.113684 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -43.270 tors. eta vs tors. theta energy: -74.066 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: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -769.717577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.717577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.717577 (E_RNA) where: Base-Base interactions energy: -530.154 where: short stacking energy: -231.870 Base-Backbone interact. energy: -1.563 local terms energy: -238.000248 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -66.331 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: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -736.527232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.527232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.527232 (E_RNA) where: Base-Base interactions energy: -502.195 where: short stacking energy: -216.350 Base-Backbone interact. energy: -0.812 local terms energy: -233.519800 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -65.886 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: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -678.302258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.302258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.302258 (E_RNA) where: Base-Base interactions energy: -443.801 where: short stacking energy: -211.952 Base-Backbone interact. energy: -0.313 local terms energy: -234.188247 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -58.264 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: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -553.840238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.840238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.840238 (E_RNA) where: Base-Base interactions energy: -366.937 where: short stacking energy: -173.375 Base-Backbone interact. energy: 1.706 local terms energy: -188.609237 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -38.650 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -590.486230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.486230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.486230 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -174.842 Base-Backbone interact. energy: -1.139 local terms energy: -179.817864 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -34.862 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: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -459.675220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.675220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.675220 (E_RNA) where: Base-Base interactions energy: -286.680 where: short stacking energy: -137.033 Base-Backbone interact. energy: 0.484 local terms energy: -173.478713 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -28.135 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: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -218.623323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.623323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.623323 (E_RNA) where: Base-Base interactions energy: -74.754 where: short stacking energy: -65.974 Base-Backbone interact. energy: 4.822 local terms energy: -148.691775 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -13.479 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: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -881.085777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.085777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.085777 (E_RNA) where: Base-Base interactions energy: -627.906 where: short stacking energy: -257.231 Base-Backbone interact. energy: -0.600 local terms energy: -252.579721 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -80.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -871.550324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.550324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.550324 (E_RNA) where: Base-Base interactions energy: -603.377 where: short stacking energy: -254.413 Base-Backbone interact. energy: -1.936 local terms energy: -266.237179 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -68.554 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: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -821.095574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.095574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.095574 (E_RNA) where: Base-Base interactions energy: -559.412 where: short stacking energy: -253.164 Base-Backbone interact. energy: -2.178 local terms energy: -259.505717 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -82.556 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -758.792763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.792763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.792763 (E_RNA) where: Base-Base interactions energy: -542.750 where: short stacking energy: -237.356 Base-Backbone interact. energy: -0.591 local terms energy: -215.451482 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -65.545 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: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -729.467748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.467748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.467748 (E_RNA) where: Base-Base interactions energy: -515.733 where: short stacking energy: -222.026 Base-Backbone interact. energy: -0.644 local terms energy: -213.090470 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -58.813 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -673.762466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.762466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.762466 (E_RNA) where: Base-Base interactions energy: -453.476 where: short stacking energy: -207.148 Base-Backbone interact. energy: -1.808 local terms energy: -218.477654 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -59.059 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -601.964491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.964491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.964491 (E_RNA) where: Base-Base interactions energy: -390.129 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.983 local terms energy: -210.852665 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -45.620 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: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -537.898335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.898335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.898335 (E_RNA) where: Base-Base interactions energy: -334.696 where: short stacking energy: -150.984 Base-Backbone interact. energy: -2.059 local terms energy: -201.142716 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -50.295 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -38.929 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: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -467.071989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.071989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.071989 (E_RNA) where: Base-Base interactions energy: -280.647 where: short stacking energy: -142.007 Base-Backbone interact. energy: 3.171 local terms energy: -189.596568 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -23.334 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: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -216.972355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.972355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.972355 (E_RNA) where: Base-Base interactions energy: -73.556 where: short stacking energy: -73.081 Base-Backbone interact. energy: 1.648 local terms energy: -145.064973 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: 4.619 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: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -880.404905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.404905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.404905 (E_RNA) where: Base-Base interactions energy: -615.067 where: short stacking energy: -258.512 Base-Backbone interact. energy: 0.434 local terms energy: -265.771702 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -41.458 tors. eta vs tors. theta energy: -73.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -866.663019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.663019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.663019 (E_RNA) where: Base-Base interactions energy: -607.828 where: short stacking energy: -248.040 Base-Backbone interact. energy: 0.387 local terms energy: -259.221735 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -58.090 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -71.331 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: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -819.198973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.198973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.198973 (E_RNA) where: Base-Base interactions energy: -563.522 where: short stacking energy: -241.108 Base-Backbone interact. energy: -0.870 local terms energy: -254.807246 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -70.365 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: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -771.843857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.843857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.843857 (E_RNA) where: Base-Base interactions energy: -513.717 where: short stacking energy: -231.643 Base-Backbone interact. energy: 3.061 local terms energy: -261.187208 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -66.619 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: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -737.780452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.780452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.780452 (E_RNA) where: Base-Base interactions energy: -483.834 where: short stacking energy: -220.655 Base-Backbone interact. energy: -0.559 local terms energy: -253.387155 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -67.650 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: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -679.774899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.774899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.774899 (E_RNA) where: Base-Base interactions energy: -453.335 where: short stacking energy: -201.749 Base-Backbone interact. energy: -0.212 local terms energy: -226.228151 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -53.595 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: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -621.614027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.614027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.614027 (E_RNA) where: Base-Base interactions energy: -426.078 where: short stacking energy: -178.566 Base-Backbone interact. energy: 1.443 local terms energy: -196.978576 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -44.106 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: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -471.378090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.378090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.378090 (E_RNA) where: Base-Base interactions energy: -282.601 where: short stacking energy: -141.474 Base-Backbone interact. energy: -2.236 local terms energy: -186.540843 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -30.105 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: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -538.948869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.948869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.948869 (E_RNA) where: Base-Base interactions energy: -340.469 where: short stacking energy: -154.728 Base-Backbone interact. energy: 2.437 local terms energy: -200.917261 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -43.284 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: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -199.593828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.593828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.593828 (E_RNA) where: Base-Base interactions energy: -66.358 where: short stacking energy: -59.374 Base-Backbone interact. energy: -0.585 local terms energy: -132.650286 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: 2.883 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: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -866.278256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.278256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.278256 (E_RNA) where: Base-Base interactions energy: -606.096 where: short stacking energy: -250.848 Base-Backbone interact. energy: -0.967 local terms energy: -259.215224 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -69.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -855.663866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.663866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.663866 (E_RNA) where: Base-Base interactions energy: -592.227 where: short stacking energy: -252.514 Base-Backbone interact. energy: -2.219 local terms energy: -261.218128 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -58.419 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -72.868 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: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -793.874840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.874840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.874840 (E_RNA) where: Base-Base interactions energy: -549.491 where: short stacking energy: -247.600 Base-Backbone interact. energy: -0.050 local terms energy: -244.333705 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -71.265 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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -744.229703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.229703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.229703 (E_RNA) where: Base-Base interactions energy: -519.118 where: short stacking energy: -224.799 Base-Backbone interact. energy: 1.304 local terms energy: -226.415826 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -64.142 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: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -738.873595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.873595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.873595 (E_RNA) where: Base-Base interactions energy: -510.030 where: short stacking energy: -198.363 Base-Backbone interact. energy: -0.726 local terms energy: -228.117862 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -49.281 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: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -699.825841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.825841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.825841 (E_RNA) where: Base-Base interactions energy: -471.045 where: short stacking energy: -199.029 Base-Backbone interact. energy: -1.053 local terms energy: -227.727753 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -54.325 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -59.786 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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -654.241265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.241265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.241265 (E_RNA) where: Base-Base interactions energy: -451.881 where: short stacking energy: -179.347 Base-Backbone interact. energy: -0.459 local terms energy: -201.900576 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -39.433 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: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -501.355344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.355344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.355344 (E_RNA) where: Base-Base interactions energy: -300.873 where: short stacking energy: -138.748 Base-Backbone interact. energy: -1.075 local terms energy: -199.407961 where: bonds (distance) C4'-P energy: -49.047 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -23.514 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: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -523.339566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.339566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.339566 (E_RNA) where: Base-Base interactions energy: -343.108 where: short stacking energy: -147.032 Base-Backbone interact. energy: 0.262 local terms energy: -180.494518 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -35.202 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: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -213.984394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.984394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.984394 (E_RNA) where: Base-Base interactions energy: -88.779 where: short stacking energy: -63.464 Base-Backbone interact. energy: -0.861 local terms energy: -124.343787 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: 10.031 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: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -876.991885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.991885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.991885 (E_RNA) where: Base-Base interactions energy: -622.567 where: short stacking energy: -258.501 Base-Backbone interact. energy: -3.261 local terms energy: -251.164240 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -76.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -816.380751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.380751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.380751 (E_RNA) where: Base-Base interactions energy: -570.660 where: short stacking energy: -265.414 Base-Backbone interact. energy: 1.255 local terms energy: -246.975070 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -76.663 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: 301 Temperature: 1.000000 Total energy: -830.285712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.285712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.285712 (E_RNA) where: Base-Base interactions energy: -584.621 where: short stacking energy: -245.636 Base-Backbone interact. energy: -1.285 local terms energy: -244.380161 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -68.901 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: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -745.874290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.874290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.874290 (E_RNA) where: Base-Base interactions energy: -511.320 where: short stacking energy: -224.906 Base-Backbone interact. energy: -0.272 local terms energy: -234.282419 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -70.141 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -745.745345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.745345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.745345 (E_RNA) where: Base-Base interactions energy: -540.659 where: short stacking energy: -222.948 Base-Backbone interact. energy: 0.761 local terms energy: -205.847492 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -64.480 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: 301 Temperature: 1.150000 Total energy: -723.980417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.980417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.980417 (E_RNA) where: Base-Base interactions energy: -513.298 where: short stacking energy: -202.962 Base-Backbone interact. energy: -1.825 local terms energy: -208.857859 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -47.238 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: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -653.933088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.933088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.933088 (E_RNA) where: Base-Base interactions energy: -439.211 where: short stacking energy: -202.568 Base-Backbone interact. energy: -0.577 local terms energy: -214.145126 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -45.968 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: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -558.596032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.596032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.596032 (E_RNA) where: Base-Base interactions energy: -344.679 where: short stacking energy: -178.281 Base-Backbone interact. energy: 2.918 local terms energy: -216.835157 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -49.799 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: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -483.216619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.216619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.216619 (E_RNA) where: Base-Base interactions energy: -289.769 where: short stacking energy: -138.983 Base-Backbone interact. energy: -0.437 local terms energy: -193.010675 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -29.803 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: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -221.557156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.557156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.557156 (E_RNA) where: Base-Base interactions energy: -102.192 where: short stacking energy: -65.501 Base-Backbone interact. energy: 0.880 local terms energy: -120.245841 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: 5.444 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: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -890.419625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.419625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.419625 (E_RNA) where: Base-Base interactions energy: -631.678 where: short stacking energy: -258.827 Base-Backbone interact. energy: -3.521 local terms energy: -255.221302 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -71.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -838.152788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.152788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.152788 (E_RNA) where: Base-Base interactions energy: -576.053 where: short stacking energy: -269.000 Base-Backbone interact. energy: -0.149 local terms energy: -261.950922 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -77.899 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: 302 Temperature: 1.000000 Total energy: -850.333504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.333504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.333504 (E_RNA) where: Base-Base interactions energy: -593.292 where: short stacking energy: -236.566 Base-Backbone interact. energy: -0.517 local terms energy: -256.525211 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -72.426 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -765.583641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.583641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.583641 (E_RNA) where: Base-Base interactions energy: -514.463 where: short stacking energy: -219.129 Base-Backbone interact. energy: -0.033 local terms energy: -251.087526 where: bonds (distance) C4'-P energy: -54.964 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -68.845 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: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -737.515185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.515185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.515185 (E_RNA) where: Base-Base interactions energy: -502.969 where: short stacking energy: -212.217 Base-Backbone interact. energy: -1.282 local terms energy: -233.264097 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -58.620 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: 302 Temperature: 1.150000 Total energy: -718.409673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.409673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.409673 (E_RNA) where: Base-Base interactions energy: -495.348 where: short stacking energy: -195.343 Base-Backbone interact. energy: -2.249 local terms energy: -220.812347 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -48.683 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -44.553 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: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -658.925408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.925408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.925408 (E_RNA) where: Base-Base interactions energy: -450.124 where: short stacking energy: -222.315 Base-Backbone interact. energy: -0.626 local terms energy: -208.174733 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -64.129 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: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -541.519018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.519018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.519018 (E_RNA) where: Base-Base interactions energy: -352.617 where: short stacking energy: -158.367 Base-Backbone interact. energy: 0.920 local terms energy: -189.822187 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -45.192 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: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -428.513428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.513428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.513428 (E_RNA) where: Base-Base interactions energy: -269.542 where: short stacking energy: -117.055 Base-Backbone interact. energy: -0.770 local terms energy: -158.201496 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -21.178 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: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -278.537670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.537670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.537670 (E_RNA) where: Base-Base interactions energy: -132.988 where: short stacking energy: -98.943 Base-Backbone interact. energy: -1.447 local terms energy: -144.103179 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -12.110 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -871.086398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.086398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.086398 (E_RNA) where: Base-Base interactions energy: -606.383 where: short stacking energy: -253.106 Base-Backbone interact. energy: -2.753 local terms energy: -261.950454 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -76.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -865.727180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.727180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.727180 (E_RNA) where: Base-Base interactions energy: -602.606 where: short stacking energy: -243.597 Base-Backbone interact. energy: -0.408 local terms energy: -262.713893 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -71.280 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: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -813.965155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.965155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.965155 (E_RNA) where: Base-Base interactions energy: -559.669 where: short stacking energy: -265.520 Base-Backbone interact. energy: 0.913 local terms energy: -255.208997 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -77.117 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: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -732.403666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.403666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.403666 (E_RNA) where: Base-Base interactions energy: -497.665 where: short stacking energy: -212.899 Base-Backbone interact. energy: -0.509 local terms energy: -234.229864 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -59.319 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -763.364710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.364710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.364710 (E_RNA) where: Base-Base interactions energy: -513.943 where: short stacking energy: -232.756 Base-Backbone interact. energy: -1.215 local terms energy: -248.206940 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -65.893 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: 303 Temperature: 1.150000 Total energy: -719.835387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.835387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.835387 (E_RNA) where: Base-Base interactions energy: -492.407 where: short stacking energy: -226.325 Base-Backbone interact. energy: -0.115 local terms energy: -227.313443 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -53.912 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -52.016 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: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -657.846407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.846407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.846407 (E_RNA) where: Base-Base interactions energy: -461.520 where: short stacking energy: -196.746 Base-Backbone interact. energy: -0.821 local terms energy: -195.505138 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -51.060 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: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -536.869973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.869973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.869973 (E_RNA) where: Base-Base interactions energy: -359.891 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.577 local terms energy: -176.401836 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -31.974 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: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -461.530460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.530460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.530460 (E_RNA) where: Base-Base interactions energy: -301.100 where: short stacking energy: -137.489 Base-Backbone interact. energy: -0.184 local terms energy: -160.245528 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -16.003 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: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -222.766440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.766440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.766440 (E_RNA) where: Base-Base interactions energy: -84.614 where: short stacking energy: -75.450 Base-Backbone interact. energy: -1.021 local terms energy: -137.131590 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -5.623 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: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -882.485479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.485479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.485479 (E_RNA) where: Base-Base interactions energy: -617.136 where: short stacking energy: -262.756 Base-Backbone interact. energy: -1.426 local terms energy: -263.923416 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -74.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -858.432866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.432866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.432866 (E_RNA) where: Base-Base interactions energy: -599.193 where: short stacking energy: -249.645 Base-Backbone interact. energy: 4.710 local terms energy: -263.949162 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -72.716 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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -791.678621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.678621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.678621 (E_RNA) where: Base-Base interactions energy: -555.477 where: short stacking energy: -224.259 Base-Backbone interact. energy: 0.004 local terms energy: -236.204947 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -64.409 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -750.149513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.149513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.149513 (E_RNA) where: Base-Base interactions energy: -503.354 where: short stacking energy: -223.305 Base-Backbone interact. energy: -1.173 local terms energy: -245.622295 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -66.485 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: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -740.923040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.923040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.923040 (E_RNA) where: Base-Base interactions energy: -506.426 where: short stacking energy: -228.711 Base-Backbone interact. energy: -1.852 local terms energy: -232.644906 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -49.819 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -66.046 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: 304 Temperature: 1.150000 Total energy: -705.880577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.880577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.880577 (E_RNA) where: Base-Base interactions energy: -488.746 where: short stacking energy: -202.992 Base-Backbone interact. energy: -1.628 local terms energy: -215.506392 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -52.751 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: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -642.882317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.882317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.882317 (E_RNA) where: Base-Base interactions energy: -420.681 where: short stacking energy: -202.211 Base-Backbone interact. energy: 0.231 local terms energy: -222.431780 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -58.935 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: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -532.285987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.285987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.285987 (E_RNA) where: Base-Base interactions energy: -324.956 where: short stacking energy: -163.458 Base-Backbone interact. energy: -1.185 local terms energy: -206.144631 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -48.066 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: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -466.806101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.806101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.806101 (E_RNA) where: Base-Base interactions energy: -292.765 where: short stacking energy: -135.327 Base-Backbone interact. energy: -1.938 local terms energy: -172.103415 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -25.376 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: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -218.530448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.530448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.530448 (E_RNA) where: Base-Base interactions energy: -80.236 where: short stacking energy: -71.648 Base-Backbone interact. energy: 2.373 local terms energy: -140.666652 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: 0.869 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: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -882.506870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.506870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.506870 (E_RNA) where: Base-Base interactions energy: -618.882 where: short stacking energy: -257.423 Base-Backbone interact. energy: -1.024 local terms energy: -262.600526 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -71.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -856.223967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.223967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.223967 (E_RNA) where: Base-Base interactions energy: -600.307 where: short stacking energy: -241.775 Base-Backbone interact. energy: -2.113 local terms energy: -253.803242 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -71.267 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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -810.498095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.498095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.498095 (E_RNA) where: Base-Base interactions energy: -565.865 where: short stacking energy: -246.875 Base-Backbone interact. energy: -0.658 local terms energy: -243.975597 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -72.214 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: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -750.329165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.329165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.329165 (E_RNA) where: Base-Base interactions energy: -510.385 where: short stacking energy: -234.391 Base-Backbone interact. energy: -1.091 local terms energy: -238.853602 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -64.869 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: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -733.077577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.077577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.077577 (E_RNA) where: Base-Base interactions energy: -513.333 where: short stacking energy: -229.878 Base-Backbone interact. energy: 2.284 local terms energy: -222.028491 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -65.634 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: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -668.396289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.396289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.396289 (E_RNA) where: Base-Base interactions energy: -444.949 where: short stacking energy: -212.993 Base-Backbone interact. energy: -0.812 local terms energy: -222.635620 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -59.256 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: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -669.950753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.950753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.950753 (E_RNA) where: Base-Base interactions energy: -458.053 where: short stacking energy: -183.275 Base-Backbone interact. energy: 0.746 local terms energy: -212.643822 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -45.211 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: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -552.949895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.949895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.949895 (E_RNA) where: Base-Base interactions energy: -355.300 where: short stacking energy: -161.087 Base-Backbone interact. energy: 0.246 local terms energy: -197.895472 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -34.614 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: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -454.720934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.720934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.720934 (E_RNA) where: Base-Base interactions energy: -275.584 where: short stacking energy: -121.188 Base-Backbone interact. energy: 0.441 local terms energy: -179.577534 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -22.357 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: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -195.692759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.692759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.692759 (E_RNA) where: Base-Base interactions energy: -65.652 where: short stacking energy: -55.707 Base-Backbone interact. energy: 0.426 local terms energy: -130.467197 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: 6.644 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: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -877.363649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.363649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.363649 (E_RNA) where: Base-Base interactions energy: -636.088 where: short stacking energy: -244.367 Base-Backbone interact. energy: -1.393 local terms energy: -239.882078 where: bonds (distance) C4'-P energy: -52.578 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -63.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -861.656281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.656281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.656281 (E_RNA) where: Base-Base interactions energy: -602.439 where: short stacking energy: -255.315 Base-Backbone interact. energy: -1.547 local terms energy: -257.670829 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -72.367 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: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -800.025382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.025382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.025382 (E_RNA) where: Base-Base interactions energy: -532.280 where: short stacking energy: -243.414 Base-Backbone interact. energy: -1.700 local terms energy: -266.045589 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -44.464 tors. eta vs tors. theta energy: -71.542 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: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -767.554273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.554273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.554273 (E_RNA) where: Base-Base interactions energy: -530.019 where: short stacking energy: -224.672 Base-Backbone interact. energy: -0.727 local terms energy: -236.808599 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -65.079 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -723.944532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.944532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.944532 (E_RNA) where: Base-Base interactions energy: -488.978 where: short stacking energy: -214.828 Base-Backbone interact. energy: -1.252 local terms energy: -233.713812 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -48.593 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -60.323 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: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -664.177511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.177511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.177511 (E_RNA) where: Base-Base interactions energy: -435.475 where: short stacking energy: -209.667 Base-Backbone interact. energy: 0.263 local terms energy: -228.965514 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -55.411 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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -652.491143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.491143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.491143 (E_RNA) where: Base-Base interactions energy: -456.227 where: short stacking energy: -190.366 Base-Backbone interact. energy: -0.920 local terms energy: -195.344160 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -45.091 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: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -526.832313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.832313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.832313 (E_RNA) where: Base-Base interactions energy: -331.238 where: short stacking energy: -164.867 Base-Backbone interact. energy: 0.007 local terms energy: -195.602003 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -46.918 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -34.126 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: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -461.008807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.008807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.008807 (E_RNA) where: Base-Base interactions energy: -286.934 where: short stacking energy: -127.202 Base-Backbone interact. energy: 0.066 local terms energy: -174.141169 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -24.436 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: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -209.040724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.040724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.040724 (E_RNA) where: Base-Base interactions energy: -79.681 where: short stacking energy: -46.027 Base-Backbone interact. energy: -1.994 local terms energy: -127.365581 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: 11.621 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: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -880.846705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.846705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.846705 (E_RNA) where: Base-Base interactions energy: -631.932 where: short stacking energy: -245.502 Base-Backbone interact. energy: -1.173 local terms energy: -247.741346 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -67.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -860.942924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.942924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.942924 (E_RNA) where: Base-Base interactions energy: -604.020 where: short stacking energy: -241.777 Base-Backbone interact. energy: -2.445 local terms energy: -254.477231 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -73.468 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: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -807.826360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.826360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.826360 (E_RNA) where: Base-Base interactions energy: -555.795 where: short stacking energy: -234.928 Base-Backbone interact. energy: -0.805 local terms energy: -251.226896 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -68.460 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: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -742.619404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.619404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.619404 (E_RNA) where: Base-Base interactions energy: -510.982 where: short stacking energy: -220.688 Base-Backbone interact. energy: -0.541 local terms energy: -231.096294 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -72.415 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: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -703.155683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.155683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.155683 (E_RNA) where: Base-Base interactions energy: -483.515 where: short stacking energy: -188.851 Base-Backbone interact. energy: 3.147 local terms energy: -222.787627 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -50.387 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: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -649.989367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.989367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.989367 (E_RNA) where: Base-Base interactions energy: -439.689 where: short stacking energy: -199.038 Base-Backbone interact. energy: -0.799 local terms energy: -209.501965 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -53.825 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: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -631.079624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.079624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.079624 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -176.981 Base-Backbone interact. energy: -0.619 local terms energy: -198.116036 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -30.252 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: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -520.970472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.970472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.970472 (E_RNA) where: Base-Base interactions energy: -327.216 where: short stacking energy: -158.752 Base-Backbone interact. energy: -1.207 local terms energy: -192.547736 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -39.614 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: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -487.827085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.827085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.827085 (E_RNA) where: Base-Base interactions energy: -291.200 where: short stacking energy: -146.801 Base-Backbone interact. energy: -0.984 local terms energy: -195.643385 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -40.882 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: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -228.275036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.275036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.275036 (E_RNA) where: Base-Base interactions energy: -109.970 where: short stacking energy: -63.601 Base-Backbone interact. energy: -0.721 local terms energy: -117.583350 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -37.794 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: 16.616 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: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -861.185802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.185802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.185802 (E_RNA) where: Base-Base interactions energy: -600.141 where: short stacking energy: -241.078 Base-Backbone interact. energy: -3.115 local terms energy: -257.930655 where: bonds (distance) C4'-P energy: -47.369 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -69.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -868.359554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.359554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.359554 (E_RNA) where: Base-Base interactions energy: -621.500 where: short stacking energy: -252.406 Base-Backbone interact. energy: -1.835 local terms energy: -245.025358 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -67.784 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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -801.953544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.953544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.953544 (E_RNA) where: Base-Base interactions energy: -547.305 where: short stacking energy: -251.343 Base-Backbone interact. energy: -0.026 local terms energy: -254.622680 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -70.036 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: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -747.904019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.904019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.904019 (E_RNA) where: Base-Base interactions energy: -510.738 where: short stacking energy: -230.572 Base-Backbone interact. energy: 1.140 local terms energy: -238.306247 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -66.845 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: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -710.940927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.940927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.940927 (E_RNA) where: Base-Base interactions energy: -486.371 where: short stacking energy: -207.968 Base-Backbone interact. energy: -0.778 local terms energy: -223.791466 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -55.204 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: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -655.826322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.826322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.826322 (E_RNA) where: Base-Base interactions energy: -445.715 where: short stacking energy: -212.143 Base-Backbone interact. energy: -1.301 local terms energy: -208.810828 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -55.029 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: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -627.575739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.575739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.575739 (E_RNA) where: Base-Base interactions energy: -435.560 where: short stacking energy: -177.197 Base-Backbone interact. energy: 0.587 local terms energy: -192.602840 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -38.010 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: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -503.816728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.816728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.816728 (E_RNA) where: Base-Base interactions energy: -329.587 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.383 local terms energy: -173.846851 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -35.943 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -453.708863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.708863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.708863 (E_RNA) where: Base-Base interactions energy: -274.897 where: short stacking energy: -126.588 Base-Backbone interact. energy: -0.365 local terms energy: -178.447020 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -19.127 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: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -240.862169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.862169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.862169 (E_RNA) where: Base-Base interactions energy: -114.400 where: short stacking energy: -74.763 Base-Backbone interact. energy: -1.534 local terms energy: -124.927686 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: 2.740 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: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -856.056742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.056742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.056742 (E_RNA) where: Base-Base interactions energy: -599.118 where: short stacking energy: -243.658 Base-Backbone interact. energy: -0.437 local terms energy: -256.501860 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -68.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -861.403613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.403613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.403613 (E_RNA) where: Base-Base interactions energy: -603.828 where: short stacking energy: -256.425 Base-Backbone interact. energy: -0.744 local terms energy: -256.832265 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -58.128 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -71.218 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: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -806.938693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.938693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.938693 (E_RNA) where: Base-Base interactions energy: -544.275 where: short stacking energy: -240.359 Base-Backbone interact. energy: -1.162 local terms energy: -261.501510 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -74.012 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: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -776.499306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.499306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.499306 (E_RNA) where: Base-Base interactions energy: -530.831 where: short stacking energy: -240.985 Base-Backbone interact. energy: -0.650 local terms energy: -245.018923 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -74.323 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: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -750.838482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.838482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.838482 (E_RNA) where: Base-Base interactions energy: -533.040 where: short stacking energy: -227.704 Base-Backbone interact. energy: 5.311 local terms energy: -223.109342 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -59.446 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: 309 Temperature: 1.150000 Total energy: -628.528794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.528794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.528794 (E_RNA) where: Base-Base interactions energy: -415.541 where: short stacking energy: -186.260 Base-Backbone interact. energy: -1.515 local terms energy: -211.472536 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -49.643 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: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -644.385720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.385720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.385720 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -203.682 Base-Backbone interact. energy: -1.671 local terms energy: -213.153702 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -61.098 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: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -511.027622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.027622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.027622 (E_RNA) where: Base-Base interactions energy: -337.084 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.810 local terms energy: -173.133906 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -28.293 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -478.806263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.806263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.806263 (E_RNA) where: Base-Base interactions energy: -289.463 where: short stacking energy: -121.647 Base-Backbone interact. energy: 2.847 local terms energy: -192.190633 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -26.500 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: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -306.080610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.080610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.080610 (E_RNA) where: Base-Base interactions energy: -165.575 where: short stacking energy: -71.418 Base-Backbone interact. energy: 1.424 local terms energy: -141.929586 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: 4.913 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: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -857.524923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.524923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.524923 (E_RNA) where: Base-Base interactions energy: -596.643 where: short stacking energy: -245.134 Base-Backbone interact. energy: -2.059 local terms energy: -258.823671 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -68.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -837.776524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.776524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.776524 (E_RNA) where: Base-Base interactions energy: -594.043 where: short stacking energy: -252.219 Base-Backbone interact. energy: -1.504 local terms energy: -242.229891 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -61.270 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: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -806.661552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.661552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.661552 (E_RNA) where: Base-Base interactions energy: -546.964 where: short stacking energy: -240.768 Base-Backbone interact. energy: -0.294 local terms energy: -259.403986 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -69.395 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: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -771.156371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.156371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.156371 (E_RNA) where: Base-Base interactions energy: -519.090 where: short stacking energy: -221.099 Base-Backbone interact. energy: -0.375 local terms energy: -251.691391 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -63.899 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: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -738.331737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.331737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.331737 (E_RNA) where: Base-Base interactions energy: -511.499 where: short stacking energy: -222.474 Base-Backbone interact. energy: -1.640 local terms energy: -225.193365 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -64.623 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: 310 Temperature: 1.150000 Total energy: -643.266128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.266128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.266128 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -191.368 Base-Backbone interact. energy: -0.757 local terms energy: -214.323563 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -52.951 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: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -635.845365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.845365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.845365 (E_RNA) where: Base-Base interactions energy: -429.020 where: short stacking energy: -194.998 Base-Backbone interact. energy: -3.450 local terms energy: -203.375991 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -48.740 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: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -538.020163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.020163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.020163 (E_RNA) where: Base-Base interactions energy: -346.697 where: short stacking energy: -159.982 Base-Backbone interact. energy: -1.159 local terms energy: -190.163940 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -44.291 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: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -463.977887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.977887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.977887 (E_RNA) where: Base-Base interactions energy: -279.617 where: short stacking energy: -109.884 Base-Backbone interact. energy: -1.222 local terms energy: -183.139796 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -14.871 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: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -337.048662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.048662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.048662 (E_RNA) where: Base-Base interactions energy: -193.793 where: short stacking energy: -84.739 Base-Backbone interact. energy: 0.240 local terms energy: -143.495824 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -3.688 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: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -864.216566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.216566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.216566 (E_RNA) where: Base-Base interactions energy: -612.014 where: short stacking energy: -247.215 Base-Backbone interact. energy: -0.147 local terms energy: -252.056200 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -71.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -841.465913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.465913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.465913 (E_RNA) where: Base-Base interactions energy: -597.145 where: short stacking energy: -245.623 Base-Backbone interact. energy: -0.311 local terms energy: -244.010243 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -64.538 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: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -799.658333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.658333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.658333 (E_RNA) where: Base-Base interactions energy: -551.257 where: short stacking energy: -223.817 Base-Backbone interact. energy: -2.109 local terms energy: -246.291920 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -65.046 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: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -751.631267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.631267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.631267 (E_RNA) where: Base-Base interactions energy: -513.873 where: short stacking energy: -216.957 Base-Backbone interact. energy: -1.589 local terms energy: -236.168829 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -64.126 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -743.118379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.118379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.118379 (E_RNA) where: Base-Base interactions energy: -514.630 where: short stacking energy: -232.129 Base-Backbone interact. energy: -2.126 local terms energy: -226.361656 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -69.034 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: 311 Temperature: 1.150000 Total energy: -639.011370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.011370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.011370 (E_RNA) where: Base-Base interactions energy: -447.274 where: short stacking energy: -185.395 Base-Backbone interact. energy: -1.275 local terms energy: -190.463073 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -42.824 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: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -644.940609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.940609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.940609 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -189.977 Base-Backbone interact. energy: -0.507 local terms energy: -223.735208 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -55.413 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: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -508.646710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.646710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.646710 (E_RNA) where: Base-Base interactions energy: -338.330 where: short stacking energy: -159.683 Base-Backbone interact. energy: 4.245 local terms energy: -174.561795 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -35.246 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: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -462.451882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.451882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.451882 (E_RNA) where: Base-Base interactions energy: -302.218 where: short stacking energy: -130.784 Base-Backbone interact. energy: -0.958 local terms energy: -159.276655 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -33.970 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: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -339.980470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.980470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.980470 (E_RNA) where: Base-Base interactions energy: -196.041 where: short stacking energy: -96.582 Base-Backbone interact. energy: 5.230 local terms energy: -149.169632 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -2.726 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: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -865.517235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.517235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.517235 (E_RNA) where: Base-Base interactions energy: -611.254 where: short stacking energy: -240.863 Base-Backbone interact. energy: -0.095 local terms energy: -254.169083 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -70.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -855.138836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.138836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.138836 (E_RNA) where: Base-Base interactions energy: -604.060 where: short stacking energy: -238.853 Base-Backbone interact. energy: -2.706 local terms energy: -248.373089 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -68.739 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: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -803.830471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.830471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.830471 (E_RNA) where: Base-Base interactions energy: -557.523 where: short stacking energy: -241.153 Base-Backbone interact. energy: -0.692 local terms energy: -245.615379 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -73.044 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: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -769.613242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.613242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.613242 (E_RNA) where: Base-Base interactions energy: -515.759 where: short stacking energy: -217.192 Base-Backbone interact. energy: 2.575 local terms energy: -256.428655 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -65.903 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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -728.236589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.236589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.236589 (E_RNA) where: Base-Base interactions energy: -489.276 where: short stacking energy: -212.854 Base-Backbone interact. energy: -0.408 local terms energy: -238.553099 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -63.786 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: 312 Temperature: 1.150000 Total energy: -657.745911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.745911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.745911 (E_RNA) where: Base-Base interactions energy: -449.331 where: short stacking energy: -203.599 Base-Backbone interact. energy: 1.905 local terms energy: -210.319898 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -48.384 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: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -640.912996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.912996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.912996 (E_RNA) where: Base-Base interactions energy: -417.165 where: short stacking energy: -186.023 Base-Backbone interact. energy: -1.113 local terms energy: -222.634674 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -47.337 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: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -483.272772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.272772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.272772 (E_RNA) where: Base-Base interactions energy: -319.263 where: short stacking energy: -136.416 Base-Backbone interact. energy: -0.433 local terms energy: -163.577149 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -28.128 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -469.492903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.492903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.492903 (E_RNA) where: Base-Base interactions energy: -305.222 where: short stacking energy: -147.002 Base-Backbone interact. energy: -0.355 local terms energy: -163.915452 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -32.183 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: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -327.298739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.298739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.298739 (E_RNA) where: Base-Base interactions energy: -187.729 where: short stacking energy: -90.242 Base-Backbone interact. energy: 4.265 local terms energy: -143.834655 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -3.569 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: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -847.819556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.819556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.819556 (E_RNA) where: Base-Base interactions energy: -594.698 where: short stacking energy: -255.576 Base-Backbone interact. energy: -0.946 local terms energy: -252.175545 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -69.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -852.427993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.427993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.427993 (E_RNA) where: Base-Base interactions energy: -612.189 where: short stacking energy: -251.289 Base-Backbone interact. energy: -0.263 local terms energy: -239.975375 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -68.617 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: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -804.719182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.719182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.719182 (E_RNA) where: Base-Base interactions energy: -549.223 where: short stacking energy: -238.359 Base-Backbone interact. energy: -0.154 local terms energy: -255.342742 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -69.862 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: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -775.154730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.154730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.154730 (E_RNA) where: Base-Base interactions energy: -520.608 where: short stacking energy: -238.639 Base-Backbone interact. energy: -1.261 local terms energy: -253.286181 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -68.585 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: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -746.647231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.647231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.647231 (E_RNA) where: Base-Base interactions energy: -498.616 where: short stacking energy: -220.320 Base-Backbone interact. energy: -0.792 local terms energy: -247.238915 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -63.133 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: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -674.037559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.037559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.037559 (E_RNA) where: Base-Base interactions energy: -452.284 where: short stacking energy: -197.556 Base-Backbone interact. energy: -1.044 local terms energy: -220.709685 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -55.548 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: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -618.440064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.440064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.440064 (E_RNA) where: Base-Base interactions energy: -404.730 where: short stacking energy: -177.606 Base-Backbone interact. energy: -0.327 local terms energy: -213.383359 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -49.305 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -498.098250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.098250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.098250 (E_RNA) where: Base-Base interactions energy: -315.234 where: short stacking energy: -131.830 Base-Backbone interact. energy: -1.155 local terms energy: -181.709391 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -24.024 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: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -431.511544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.511544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.511544 (E_RNA) where: Base-Base interactions energy: -263.690 where: short stacking energy: -125.709 Base-Backbone interact. energy: -1.582 local terms energy: -166.238769 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -21.519 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: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -339.031642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.031642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.031642 (E_RNA) where: Base-Base interactions energy: -181.735 where: short stacking energy: -112.945 Base-Backbone interact. energy: 0.373 local terms energy: -157.670131 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -11.528 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: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -862.096041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.096041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.096041 (E_RNA) where: Base-Base interactions energy: -621.194 where: short stacking energy: -253.123 Base-Backbone interact. energy: 0.169 local terms energy: -241.070568 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -72.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -836.914663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.914663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.914663 (E_RNA) where: Base-Base interactions energy: -596.915 where: short stacking energy: -232.301 Base-Backbone interact. energy: -0.108 local terms energy: -239.891271 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -58.849 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: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -791.725574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.725574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.725574 (E_RNA) where: Base-Base interactions energy: -550.301 where: short stacking energy: -227.122 Base-Backbone interact. energy: -1.840 local terms energy: -239.585100 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -67.427 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: 314 Temperature: 1.050000 Total energy: -778.027305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.027305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.027305 (E_RNA) where: Base-Base interactions energy: -527.032 where: short stacking energy: -244.722 Base-Backbone interact. energy: 1.207 local terms energy: -252.202210 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -64.415 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: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -737.205294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.205294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.205294 (E_RNA) where: Base-Base interactions energy: -509.194 where: short stacking energy: -213.035 Base-Backbone interact. energy: -0.529 local terms energy: -227.481680 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -58.049 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -676.559727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.559727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.559727 (E_RNA) where: Base-Base interactions energy: -445.637 where: short stacking energy: -201.106 Base-Backbone interact. energy: -1.017 local terms energy: -229.905817 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -59.144 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -57.953 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: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -647.222245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.222245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.222245 (E_RNA) where: Base-Base interactions energy: -441.654 where: short stacking energy: -198.197 Base-Backbone interact. energy: 1.604 local terms energy: -207.172184 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -51.844 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: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -476.846346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.846346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.846346 (E_RNA) where: Base-Base interactions energy: -305.486 where: short stacking energy: -140.390 Base-Backbone interact. energy: -2.193 local terms energy: -169.167229 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -22.807 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: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -437.565907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.565907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.565907 (E_RNA) where: Base-Base interactions energy: -280.091 where: short stacking energy: -145.600 Base-Backbone interact. energy: -1.343 local terms energy: -156.132315 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -26.625 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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -322.410993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.410993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.410993 (E_RNA) where: Base-Base interactions energy: -155.127 where: short stacking energy: -83.053 Base-Backbone interact. energy: 2.194 local terms energy: -169.477923 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -9.961 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: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -878.848924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.848924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.848924 (E_RNA) where: Base-Base interactions energy: -612.444 where: short stacking energy: -245.003 Base-Backbone interact. energy: -1.903 local terms energy: -264.501596 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -76.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -834.606520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.606520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.606520 (E_RNA) where: Base-Base interactions energy: -594.712 where: short stacking energy: -246.238 Base-Backbone interact. energy: -0.326 local terms energy: -239.568589 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -69.359 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: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -791.809529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.809529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.809529 (E_RNA) where: Base-Base interactions energy: -538.498 where: short stacking energy: -227.495 Base-Backbone interact. energy: 0.215 local terms energy: -253.526691 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -68.140 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: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -770.944885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.944885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.944885 (E_RNA) where: Base-Base interactions energy: -523.509 where: short stacking energy: -236.050 Base-Backbone interact. energy: -0.459 local terms energy: -246.976573 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -49.752 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -67.413 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: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -756.445926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.445926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.445926 (E_RNA) where: Base-Base interactions energy: -516.266 where: short stacking energy: -214.908 Base-Backbone interact. energy: -1.339 local terms energy: -238.840657 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -61.916 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -692.268024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.268024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.268024 (E_RNA) where: Base-Base interactions energy: -450.329 where: short stacking energy: -218.130 Base-Backbone interact. energy: -2.179 local terms energy: -239.760434 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -64.931 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: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -617.497011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.497011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.497011 (E_RNA) where: Base-Base interactions energy: -409.992 where: short stacking energy: -177.708 Base-Backbone interact. energy: 2.009 local terms energy: -209.513903 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -44.320 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: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -475.622214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.622214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.622214 (E_RNA) where: Base-Base interactions energy: -305.166 where: short stacking energy: -117.911 Base-Backbone interact. energy: -1.329 local terms energy: -169.126912 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -16.288 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: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -462.359060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.359060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.359060 (E_RNA) where: Base-Base interactions energy: -284.708 where: short stacking energy: -140.215 Base-Backbone interact. energy: -0.579 local terms energy: -177.071950 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -27.838 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: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -333.096791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.096791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.096791 (E_RNA) where: Base-Base interactions energy: -178.464 where: short stacking energy: -104.856 Base-Backbone interact. energy: -0.608 local terms energy: -154.024527 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -20.119 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: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -869.938102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.938102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.938102 (E_RNA) where: Base-Base interactions energy: -612.733 where: short stacking energy: -250.303 Base-Backbone interact. energy: -1.216 local terms energy: -255.989034 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -72.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -859.359407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.359407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.359407 (E_RNA) where: Base-Base interactions energy: -595.211 where: short stacking energy: -244.314 Base-Backbone interact. energy: -2.374 local terms energy: -261.773948 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -73.060 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: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -799.136181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.136181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.136181 (E_RNA) where: Base-Base interactions energy: -546.999 where: short stacking energy: -245.065 Base-Backbone interact. energy: -0.793 local terms energy: -251.344200 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -74.480 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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -762.176185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.176185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.176185 (E_RNA) where: Base-Base interactions energy: -521.891 where: short stacking energy: -217.436 Base-Backbone interact. energy: -1.191 local terms energy: -239.094542 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -61.028 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: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -757.371780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.371780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.371780 (E_RNA) where: Base-Base interactions energy: -500.661 where: short stacking energy: -222.766 Base-Backbone interact. energy: -0.140 local terms energy: -256.571353 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -67.069 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: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -679.587155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.587155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.587155 (E_RNA) where: Base-Base interactions energy: -465.316 where: short stacking energy: -214.691 Base-Backbone interact. energy: 2.788 local terms energy: -217.058551 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -53.897 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: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -640.709439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.709439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.709439 (E_RNA) where: Base-Base interactions energy: -425.629 where: short stacking energy: -186.776 Base-Backbone interact. energy: -2.834 local terms energy: -212.246431 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -54.805 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: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -506.123586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.123586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.123586 (E_RNA) where: Base-Base interactions energy: -307.552 where: short stacking energy: -161.946 Base-Backbone interact. energy: 2.002 local terms energy: -200.573618 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -30.334 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: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -464.521970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.521970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.521970 (E_RNA) where: Base-Base interactions energy: -279.657 where: short stacking energy: -139.447 Base-Backbone interact. energy: -1.133 local terms energy: -183.732288 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -25.994 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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -322.256795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.256795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.256795 (E_RNA) where: Base-Base interactions energy: -169.622 where: short stacking energy: -90.243 Base-Backbone interact. energy: 1.178 local terms energy: -153.812975 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -17.304 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: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -882.990300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.990300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.990300 (E_RNA) where: Base-Base interactions energy: -634.987 where: short stacking energy: -254.310 Base-Backbone interact. energy: -1.473 local terms energy: -246.530241 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -832.836965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.836965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.836965 (E_RNA) where: Base-Base interactions energy: -562.018 where: short stacking energy: -256.346 Base-Backbone interact. energy: -0.340 local terms energy: -270.479312 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -59.113 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -77.893 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: 317 Temperature: 1.000000 Total energy: -842.013423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.013423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.013423 (E_RNA) where: Base-Base interactions energy: -592.326 where: short stacking energy: -242.569 Base-Backbone interact. energy: -0.180 local terms energy: -249.506685 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -58.684 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -71.513 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: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -779.631438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.631438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.631438 (E_RNA) where: Base-Base interactions energy: -525.293 where: short stacking energy: -228.140 Base-Backbone interact. energy: -2.054 local terms energy: -252.283675 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -66.910 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: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -728.362124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.362124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.362124 (E_RNA) where: Base-Base interactions energy: -513.575 where: short stacking energy: -212.943 Base-Backbone interact. energy: 1.525 local terms energy: -216.311942 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -54.777 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: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -681.994496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.994496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.994496 (E_RNA) where: Base-Base interactions energy: -464.609 where: short stacking energy: -215.854 Base-Backbone interact. energy: 0.942 local terms energy: -218.327707 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -64.278 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: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -662.957774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.957774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.957774 (E_RNA) where: Base-Base interactions energy: -446.900 where: short stacking energy: -193.100 Base-Backbone interact. energy: -0.203 local terms energy: -215.855411 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -47.009 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: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -485.869080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.869080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.869080 (E_RNA) where: Base-Base interactions energy: -300.586 where: short stacking energy: -141.959 Base-Backbone interact. energy: -1.843 local terms energy: -183.439453 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -33.465 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: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -434.095343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.095343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.095343 (E_RNA) where: Base-Base interactions energy: -275.326 where: short stacking energy: -128.907 Base-Backbone interact. energy: 0.990 local terms energy: -159.759329 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -23.271 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: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -308.790596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.790596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.790596 (E_RNA) where: Base-Base interactions energy: -178.991 where: short stacking energy: -75.346 Base-Backbone interact. energy: -0.998 local terms energy: -128.801656 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: 4.460 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: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -896.139296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.139296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.139296 (E_RNA) where: Base-Base interactions energy: -636.443 where: short stacking energy: -267.995 Base-Backbone interact. energy: -1.202 local terms energy: -258.494159 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -73.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -837.627691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.627691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.627691 (E_RNA) where: Base-Base interactions energy: -575.948 where: short stacking energy: -262.261 Base-Backbone interact. energy: 1.391 local terms energy: -263.070718 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -79.494 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: 318 Temperature: 1.000000 Total energy: -835.721916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.721916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.721916 (E_RNA) where: Base-Base interactions energy: -592.671 where: short stacking energy: -245.930 Base-Backbone interact. energy: 4.620 local terms energy: -247.671027 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -72.332 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: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -767.223014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.223014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.223014 (E_RNA) where: Base-Base interactions energy: -526.819 where: short stacking energy: -219.593 Base-Backbone interact. energy: -0.546 local terms energy: -239.858528 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -65.030 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: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -747.423439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.423439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.423439 (E_RNA) where: Base-Base interactions energy: -516.870 where: short stacking energy: -214.643 Base-Backbone interact. energy: -1.115 local terms energy: -229.438378 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -64.620 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: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -671.643855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.643855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.643855 (E_RNA) where: Base-Base interactions energy: -455.344 where: short stacking energy: -192.754 Base-Backbone interact. energy: 1.780 local terms energy: -218.079184 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -56.452 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: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -641.292546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.292546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.292546 (E_RNA) where: Base-Base interactions energy: -422.571 where: short stacking energy: -186.167 Base-Backbone interact. energy: -0.489 local terms energy: -218.232338 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -52.114 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: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -488.577751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.577751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.577751 (E_RNA) where: Base-Base interactions energy: -308.456 where: short stacking energy: -157.303 Base-Backbone interact. energy: 1.294 local terms energy: -181.415890 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -33.307 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: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -455.093736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.093736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.093736 (E_RNA) where: Base-Base interactions energy: -275.458 where: short stacking energy: -137.674 Base-Backbone interact. energy: 0.255 local terms energy: -179.889935 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -25.441 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: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -307.094652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.094652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.094652 (E_RNA) where: Base-Base interactions energy: -161.075 where: short stacking energy: -100.473 Base-Backbone interact. energy: -0.365 local terms energy: -145.654626 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -14.259 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: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -877.619772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.619772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.619772 (E_RNA) where: Base-Base interactions energy: -626.138 where: short stacking energy: -239.809 Base-Backbone interact. energy: -1.951 local terms energy: -249.530639 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -55.072 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -71.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -852.618350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.618350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.618350 (E_RNA) where: Base-Base interactions energy: -595.924 where: short stacking energy: -244.095 Base-Backbone interact. energy: -2.812 local terms energy: -253.882476 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -67.921 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: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -841.920035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.920035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.920035 (E_RNA) where: Base-Base interactions energy: -578.641 where: short stacking energy: -256.683 Base-Backbone interact. energy: -0.496 local terms energy: -262.782873 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -79.859 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: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -752.039675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.039675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.039675 (E_RNA) where: Base-Base interactions energy: -499.653 where: short stacking energy: -207.786 Base-Backbone interact. energy: -0.443 local terms energy: -251.943694 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -66.977 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: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -738.371341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.371341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.371341 (E_RNA) where: Base-Base interactions energy: -529.051 where: short stacking energy: -230.547 Base-Backbone interact. energy: 1.713 local terms energy: -211.033671 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -63.146 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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -682.361865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.361865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.361865 (E_RNA) where: Base-Base interactions energy: -462.985 where: short stacking energy: -199.532 Base-Backbone interact. energy: -1.678 local terms energy: -217.698085 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -53.860 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: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -624.044418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.044418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.044418 (E_RNA) where: Base-Base interactions energy: -437.602 where: short stacking energy: -212.443 Base-Backbone interact. energy: -1.014 local terms energy: -185.428911 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -48.374 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: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -507.329696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.329696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.329696 (E_RNA) where: Base-Base interactions energy: -341.082 where: short stacking energy: -152.122 Base-Backbone interact. energy: -0.936 local terms energy: -165.310876 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -29.505 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: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -436.584938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.584938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.584938 (E_RNA) where: Base-Base interactions energy: -269.169 where: short stacking energy: -137.498 Base-Backbone interact. energy: 0.902 local terms energy: -168.317496 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -34.822 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: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -339.727557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.727557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.727557 (E_RNA) where: Base-Base interactions energy: -203.222 where: short stacking energy: -112.070 Base-Backbone interact. energy: -0.143 local terms energy: -136.362504 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -16.292 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: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -896.175472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.175472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.175472 (E_RNA) where: Base-Base interactions energy: -628.242 where: short stacking energy: -260.192 Base-Backbone interact. energy: -2.588 local terms energy: -265.344791 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -72.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -857.684699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.684699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.684699 (E_RNA) where: Base-Base interactions energy: -611.962 where: short stacking energy: -255.984 Base-Backbone interact. energy: 0.248 local terms energy: -245.971377 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -71.217 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: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -834.381790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.381790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.381790 (E_RNA) where: Base-Base interactions energy: -584.991 where: short stacking energy: -252.082 Base-Backbone interact. energy: -0.118 local terms energy: -249.272484 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -75.414 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: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -784.633723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.633723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.633723 (E_RNA) where: Base-Base interactions energy: -546.899 where: short stacking energy: -237.913 Base-Backbone interact. energy: -0.268 local terms energy: -237.466223 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -64.867 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: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -685.951755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.951755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.951755 (E_RNA) where: Base-Base interactions energy: -451.763 where: short stacking energy: -210.435 Base-Backbone interact. energy: -0.689 local terms energy: -233.500023 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -63.369 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: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -716.063341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.063341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.063341 (E_RNA) where: Base-Base interactions energy: -484.224 where: short stacking energy: -183.036 Base-Backbone interact. energy: -0.814 local terms energy: -231.025202 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -55.972 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: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -638.818690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.818690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.818690 (E_RNA) where: Base-Base interactions energy: -427.749 where: short stacking energy: -187.101 Base-Backbone interact. energy: -1.930 local terms energy: -209.139604 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -39.856 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: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -480.723072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.723072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.723072 (E_RNA) where: Base-Base interactions energy: -298.078 where: short stacking energy: -155.098 Base-Backbone interact. energy: -1.165 local terms energy: -181.480188 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -30.827 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: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -419.653106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.653106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.653106 (E_RNA) where: Base-Base interactions energy: -235.050 where: short stacking energy: -133.244 Base-Backbone interact. energy: 1.261 local terms energy: -185.864152 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -32.637 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: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -321.646658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.646658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.646658 (E_RNA) where: Base-Base interactions energy: -166.892 where: short stacking energy: -89.896 Base-Backbone interact. energy: -0.618 local terms energy: -154.136572 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -12.277 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: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -879.171451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.171451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.171451 (E_RNA) where: Base-Base interactions energy: -620.377 where: short stacking energy: -244.530 Base-Backbone interact. energy: 0.122 local terms energy: -258.916766 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -66.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -849.098148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.098148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.098148 (E_RNA) where: Base-Base interactions energy: -596.243 where: short stacking energy: -242.044 Base-Backbone interact. energy: 0.236 local terms energy: -253.090598 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -68.677 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: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -843.972611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.972611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.972611 (E_RNA) where: Base-Base interactions energy: -566.124 where: short stacking energy: -252.625 Base-Backbone interact. energy: 0.773 local terms energy: -278.621635 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -74.872 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: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -735.140894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.140894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.140894 (E_RNA) where: Base-Base interactions energy: -491.412 where: short stacking energy: -229.658 Base-Backbone interact. energy: 0.069 local terms energy: -243.797503 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -65.755 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: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -745.429325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.429325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.429325 (E_RNA) where: Base-Base interactions energy: -512.639 where: short stacking energy: -205.301 Base-Backbone interact. energy: -1.316 local terms energy: -231.474916 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -58.405 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: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -707.482657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.482657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.482657 (E_RNA) where: Base-Base interactions energy: -480.113 where: short stacking energy: -195.327 Base-Backbone interact. energy: -0.872 local terms energy: -226.497275 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -58.316 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: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -621.745099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.745099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.745099 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -184.581 Base-Backbone interact. energy: -0.682 local terms energy: -187.870677 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -48.838 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: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -519.088415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.088415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.088415 (E_RNA) where: Base-Base interactions energy: -336.107 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.424 local terms energy: -182.558066 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -38.504 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: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -384.376365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.376365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.376365 (E_RNA) where: Base-Base interactions energy: -226.111 where: short stacking energy: -115.415 Base-Backbone interact. energy: 2.429 local terms energy: -160.694182 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -12.426 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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -328.161934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.161934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.161934 (E_RNA) where: Base-Base interactions energy: -179.224 where: short stacking energy: -100.512 Base-Backbone interact. energy: 3.237 local terms energy: -152.174765 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -11.471 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: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -867.050962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.050962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.050962 (E_RNA) where: Base-Base interactions energy: -612.544 where: short stacking energy: -231.178 Base-Backbone interact. energy: -2.309 local terms energy: -252.197966 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -851.224270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.224270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.224270 (E_RNA) where: Base-Base interactions energy: -594.460 where: short stacking energy: -246.120 Base-Backbone interact. energy: -0.486 local terms energy: -256.278542 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -70.848 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: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -821.715187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.715187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.715187 (E_RNA) where: Base-Base interactions energy: -564.723 where: short stacking energy: -245.786 Base-Backbone interact. energy: -0.416 local terms energy: -256.577162 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -74.261 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -755.208170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.208170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.208170 (E_RNA) where: Base-Base interactions energy: -499.182 where: short stacking energy: -226.348 Base-Backbone interact. energy: -0.108 local terms energy: -255.918630 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -66.898 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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -744.763543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.763543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.763543 (E_RNA) where: Base-Base interactions energy: -523.983 where: short stacking energy: -225.453 Base-Backbone interact. energy: -1.033 local terms energy: -219.748223 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -58.520 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: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -734.330588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.330588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.330588 (E_RNA) where: Base-Base interactions energy: -494.800 where: short stacking energy: -221.604 Base-Backbone interact. energy: -1.087 local terms energy: -238.443455 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -66.914 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: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -602.701829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.701829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.701829 (E_RNA) where: Base-Base interactions energy: -402.846 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.284 local terms energy: -199.571770 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -42.178 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: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -475.290245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.290245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.290245 (E_RNA) where: Base-Base interactions energy: -304.282 where: short stacking energy: -139.317 Base-Backbone interact. energy: 2.300 local terms energy: -173.308868 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -30.300 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: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -368.674841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.674841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.674841 (E_RNA) where: Base-Base interactions energy: -201.248 where: short stacking energy: -112.974 Base-Backbone interact. energy: -1.118 local terms energy: -166.308882 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -5.596 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: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -403.139258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.139258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.139258 (E_RNA) where: Base-Base interactions energy: -240.030 where: short stacking energy: -136.208 Base-Backbone interact. energy: 5.403 local terms energy: -168.511914 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -25.226 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: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -879.971720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.971720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.971720 (E_RNA) where: Base-Base interactions energy: -621.933 where: short stacking energy: -254.835 Base-Backbone interact. energy: -1.194 local terms energy: -256.845465 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -41.932 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -76.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -863.964309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.964309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.964309 (E_RNA) where: Base-Base interactions energy: -596.138 where: short stacking energy: -249.202 Base-Backbone interact. energy: -2.830 local terms energy: -264.996603 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -71.042 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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -818.212168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.212168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.212168 (E_RNA) where: Base-Base interactions energy: -567.119 where: short stacking energy: -259.460 Base-Backbone interact. energy: 0.440 local terms energy: -251.532778 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -77.247 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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -752.572736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.572736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.572736 (E_RNA) where: Base-Base interactions energy: -496.834 where: short stacking energy: -241.964 Base-Backbone interact. energy: -0.991 local terms energy: -254.747779 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -72.971 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: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -721.903435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.903435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.903435 (E_RNA) where: Base-Base interactions energy: -503.052 where: short stacking energy: -223.168 Base-Backbone interact. energy: -1.304 local terms energy: -217.547913 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -51.476 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -55.395 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: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -712.347316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.347316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.347316 (E_RNA) where: Base-Base interactions energy: -490.608 where: short stacking energy: -201.548 Base-Backbone interact. energy: -0.462 local terms energy: -221.277236 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -61.973 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: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -662.228348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.228348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.228348 (E_RNA) where: Base-Base interactions energy: -444.054 where: short stacking energy: -180.115 Base-Backbone interact. energy: -0.305 local terms energy: -217.869162 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -48.074 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: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -503.364946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.364946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.364946 (E_RNA) where: Base-Base interactions energy: -308.925 where: short stacking energy: -150.129 Base-Backbone interact. energy: -2.674 local terms energy: -191.766124 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -36.465 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: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -355.098162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.098162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.098162 (E_RNA) where: Base-Base interactions energy: -205.372 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.618 local terms energy: -149.108466 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -17.286 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: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -392.307529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.307529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.307529 (E_RNA) where: Base-Base interactions energy: -223.979 where: short stacking energy: -115.117 Base-Backbone interact. energy: -0.793 local terms energy: -167.535904 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -17.501 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: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -877.831244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.831244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.831244 (E_RNA) where: Base-Base interactions energy: -614.704 where: short stacking energy: -249.968 Base-Backbone interact. energy: -1.686 local terms energy: -261.441166 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -36.692 tors. eta vs tors. theta energy: -69.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -871.140629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.140629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.140629 (E_RNA) where: Base-Base interactions energy: -613.407 where: short stacking energy: -263.075 Base-Backbone interact. energy: -2.776 local terms energy: -254.956875 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -74.055 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: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -822.820303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.820303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.820303 (E_RNA) where: Base-Base interactions energy: -569.070 where: short stacking energy: -248.768 Base-Backbone interact. energy: -0.786 local terms energy: -252.964978 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -77.859 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: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -746.008965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.008965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.008965 (E_RNA) where: Base-Base interactions energy: -489.219 where: short stacking energy: -233.079 Base-Backbone interact. energy: -1.443 local terms energy: -255.347063 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -69.152 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: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -781.892223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.892223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.892223 (E_RNA) where: Base-Base interactions energy: -533.328 where: short stacking energy: -224.312 Base-Backbone interact. energy: -0.412 local terms energy: -248.152491 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -71.799 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: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -729.045044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.045044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.045044 (E_RNA) where: Base-Base interactions energy: -511.673 where: short stacking energy: -212.924 Base-Backbone interact. energy: -1.390 local terms energy: -215.981716 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -61.113 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: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -664.479629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.479629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.479629 (E_RNA) where: Base-Base interactions energy: -460.994 where: short stacking energy: -184.020 Base-Backbone interact. energy: 1.019 local terms energy: -204.504745 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -47.212 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: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -539.330534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.330534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.330534 (E_RNA) where: Base-Base interactions energy: -371.040 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.598 local terms energy: -167.692746 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -30.150 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: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -395.001881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.001881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.001881 (E_RNA) where: Base-Base interactions energy: -232.976 where: short stacking energy: -125.214 Base-Backbone interact. energy: -0.537 local terms energy: -161.489502 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -27.489 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: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -329.675184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.675184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.675184 (E_RNA) where: Base-Base interactions energy: -184.345 where: short stacking energy: -101.473 Base-Backbone interact. energy: 0.643 local terms energy: -145.973776 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -13.007 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: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -880.627260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.627260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.627260 (E_RNA) where: Base-Base interactions energy: -608.899 where: short stacking energy: -253.419 Base-Backbone interact. energy: -2.015 local terms energy: -269.712942 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -74.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -847.955436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.955436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.955436 (E_RNA) where: Base-Base interactions energy: -581.870 where: short stacking energy: -243.000 Base-Backbone interact. energy: -1.025 local terms energy: -265.060699 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -63.532 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: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -833.887633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.887633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.887633 (E_RNA) where: Base-Base interactions energy: -578.522 where: short stacking energy: -250.358 Base-Backbone interact. energy: -0.155 local terms energy: -255.210705 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -71.701 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: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -773.467942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.467942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.467942 (E_RNA) where: Base-Base interactions energy: -534.560 where: short stacking energy: -226.470 Base-Backbone interact. energy: 1.793 local terms energy: -240.700578 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -54.676 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -66.537 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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -743.188151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.188151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.188151 (E_RNA) where: Base-Base interactions energy: -503.723 where: short stacking energy: -231.691 Base-Backbone interact. energy: -0.212 local terms energy: -239.253206 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -71.516 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: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -729.480913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.480913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.480913 (E_RNA) where: Base-Base interactions energy: -496.502 where: short stacking energy: -198.593 Base-Backbone interact. energy: -2.401 local terms energy: -230.577719 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -57.738 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: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -703.495896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.495896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.495896 (E_RNA) where: Base-Base interactions energy: -499.537 where: short stacking energy: -205.133 Base-Backbone interact. energy: -0.735 local terms energy: -203.224627 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -58.904 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -55.402 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: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -445.575123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.575123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.575123 (E_RNA) where: Base-Base interactions energy: -268.369 where: short stacking energy: -130.622 Base-Backbone interact. energy: -0.892 local terms energy: -176.313375 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -23.576 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: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -540.673770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.673770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.673770 (E_RNA) where: Base-Base interactions energy: -354.449 where: short stacking energy: -168.540 Base-Backbone interact. energy: 0.231 local terms energy: -186.456521 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -45.607 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: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -340.547873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.547873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.547873 (E_RNA) where: Base-Base interactions energy: -195.448 where: short stacking energy: -110.854 Base-Backbone interact. energy: 0.997 local terms energy: -146.097104 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -4.879 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: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -884.257160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.257160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.257160 (E_RNA) where: Base-Base interactions energy: -634.276 where: short stacking energy: -255.732 Base-Backbone interact. energy: 0.431 local terms energy: -250.412021 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -75.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -855.317947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.317947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.317947 (E_RNA) where: Base-Base interactions energy: -603.481 where: short stacking energy: -236.621 Base-Backbone interact. energy: -1.348 local terms energy: -250.488966 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -70.437 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: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -833.160830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.160830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.160830 (E_RNA) where: Base-Base interactions energy: -569.372 where: short stacking energy: -265.998 Base-Backbone interact. energy: -1.590 local terms energy: -262.199164 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -81.494 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: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -771.148018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.148018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.148018 (E_RNA) where: Base-Base interactions energy: -516.056 where: short stacking energy: -237.246 Base-Backbone interact. energy: -0.672 local terms energy: -254.420260 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -68.817 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: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -743.658638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.658638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.658638 (E_RNA) where: Base-Base interactions energy: -530.767 where: short stacking energy: -235.696 Base-Backbone interact. energy: -0.213 local terms energy: -212.679352 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -63.365 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -681.012919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.012919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.012919 (E_RNA) where: Base-Base interactions energy: -452.759 where: short stacking energy: -222.002 Base-Backbone interact. energy: -1.802 local terms energy: -226.452259 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -59.129 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: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -719.267489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.267489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.267489 (E_RNA) where: Base-Base interactions energy: -510.769 where: short stacking energy: -223.069 Base-Backbone interact. energy: 0.865 local terms energy: -209.363357 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -53.895 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: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -474.459096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.459096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.459096 (E_RNA) where: Base-Base interactions energy: -276.820 where: short stacking energy: -137.085 Base-Backbone interact. energy: -1.600 local terms energy: -196.038923 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -34.216 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: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -472.673652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.673652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.673652 (E_RNA) where: Base-Base interactions energy: -308.135 where: short stacking energy: -132.700 Base-Backbone interact. energy: 3.361 local terms energy: -167.900033 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -25.612 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: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -347.119301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.119301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.119301 (E_RNA) where: Base-Base interactions energy: -201.341 where: short stacking energy: -100.981 Base-Backbone interact. energy: 0.012 local terms energy: -145.789427 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -11.222 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: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -875.187561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.187561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.187561 (E_RNA) where: Base-Base interactions energy: -610.708 where: short stacking energy: -244.503 Base-Backbone interact. energy: 3.826 local terms energy: -268.305703 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -70.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -855.047754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.047754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.047754 (E_RNA) where: Base-Base interactions energy: -603.335 where: short stacking energy: -251.757 Base-Backbone interact. energy: -1.965 local terms energy: -249.747704 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -72.474 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: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -820.000137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.000137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.000137 (E_RNA) where: Base-Base interactions energy: -561.452 where: short stacking energy: -260.413 Base-Backbone interact. energy: -1.269 local terms energy: -257.278331 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -41.743 tors. eta vs tors. theta energy: -78.799 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: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -769.630068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.630068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.630068 (E_RNA) where: Base-Base interactions energy: -529.320 where: short stacking energy: -228.608 Base-Backbone interact. energy: -0.793 local terms energy: -239.516882 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -64.652 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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -745.695433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.695433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.695433 (E_RNA) where: Base-Base interactions energy: -532.510 where: short stacking energy: -221.552 Base-Backbone interact. energy: 2.581 local terms energy: -215.766542 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -64.024 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: 327 Temperature: 1.150000 Total energy: -745.299604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.299604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.299604 (E_RNA) where: Base-Base interactions energy: -515.929 where: short stacking energy: -214.244 Base-Backbone interact. energy: 2.727 local terms energy: -232.097429 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -58.699 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: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -653.621019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.621019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.621019 (E_RNA) where: Base-Base interactions energy: -422.434 where: short stacking energy: -194.025 Base-Backbone interact. energy: -1.729 local terms energy: -229.458481 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -51.466 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: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -486.374942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.374942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.374942 (E_RNA) where: Base-Base interactions energy: -312.513 where: short stacking energy: -146.192 Base-Backbone interact. energy: 1.704 local terms energy: -175.565758 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -34.247 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: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -460.953632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.953632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.953632 (E_RNA) where: Base-Base interactions energy: -282.486 where: short stacking energy: -148.357 Base-Backbone interact. energy: 0.718 local terms energy: -179.185858 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -30.724 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: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -336.561383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.561383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.561383 (E_RNA) where: Base-Base interactions energy: -185.896 where: short stacking energy: -94.689 Base-Backbone interact. energy: -0.775 local terms energy: -149.889688 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -8.407 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: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -876.261174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.261174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.261174 (E_RNA) where: Base-Base interactions energy: -607.321 where: short stacking energy: -244.154 Base-Backbone interact. energy: -1.190 local terms energy: -267.750430 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -68.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -846.104244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.104244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.104244 (E_RNA) where: Base-Base interactions energy: -598.788 where: short stacking energy: -256.236 Base-Backbone interact. energy: -1.519 local terms energy: -245.797459 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -71.551 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: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -792.777942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.777942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.777942 (E_RNA) where: Base-Base interactions energy: -544.993 where: short stacking energy: -245.300 Base-Backbone interact. energy: -0.338 local terms energy: -247.446564 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -76.174 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: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -770.932735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.932735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.932735 (E_RNA) where: Base-Base interactions energy: -525.407 where: short stacking energy: -234.511 Base-Backbone interact. energy: -0.126 local terms energy: -245.399407 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -71.936 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: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -750.922153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.922153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.922153 (E_RNA) where: Base-Base interactions energy: -510.465 where: short stacking energy: -212.857 Base-Backbone interact. energy: -0.568 local terms energy: -239.889031 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -65.153 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: 328 Temperature: 1.150000 Total energy: -707.847371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.847371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.847371 (E_RNA) where: Base-Base interactions energy: -497.892 where: short stacking energy: -208.369 Base-Backbone interact. energy: 1.055 local terms energy: -211.009766 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -50.080 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: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -673.105957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.105957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.105957 (E_RNA) where: Base-Base interactions energy: -436.208 where: short stacking energy: -205.068 Base-Backbone interact. energy: 0.436 local terms energy: -237.334024 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -60.028 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: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -487.716416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.716416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.716416 (E_RNA) where: Base-Base interactions energy: -302.327 where: short stacking energy: -137.606 Base-Backbone interact. energy: 0.593 local terms energy: -185.982124 where: bonds (distance) C4'-P energy: -49.640 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -25.799 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: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -451.741398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.741398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.741398 (E_RNA) where: Base-Base interactions energy: -268.203 where: short stacking energy: -131.882 Base-Backbone interact. energy: -0.508 local terms energy: -183.030459 where: bonds (distance) C4'-P energy: -53.041 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -24.951 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: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -354.753874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.753874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.753874 (E_RNA) where: Base-Base interactions energy: -204.150 where: short stacking energy: -105.020 Base-Backbone interact. energy: -1.083 local terms energy: -149.520622 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -8.426 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: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -870.749178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.749178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.749178 (E_RNA) where: Base-Base interactions energy: -621.290 where: short stacking energy: -258.406 Base-Backbone interact. energy: -0.051 local terms energy: -249.407854 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -73.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -833.757819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.757819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.757819 (E_RNA) where: Base-Base interactions energy: -583.105 where: short stacking energy: -254.213 Base-Backbone interact. energy: -2.061 local terms energy: -248.591797 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -72.651 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: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -843.044042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.044042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.044042 (E_RNA) where: Base-Base interactions energy: -572.593 where: short stacking energy: -260.660 Base-Backbone interact. energy: -0.755 local terms energy: -269.696133 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -76.778 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: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -763.693691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.693691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.693691 (E_RNA) where: Base-Base interactions energy: -514.183 where: short stacking energy: -232.024 Base-Backbone interact. energy: -1.992 local terms energy: -247.518981 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -67.984 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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -736.738610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.738610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.738610 (E_RNA) where: Base-Base interactions energy: -523.442 where: short stacking energy: -226.821 Base-Backbone interact. energy: -1.479 local terms energy: -211.817651 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -63.202 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: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -672.926368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.926368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.926368 (E_RNA) where: Base-Base interactions energy: -459.187 where: short stacking energy: -191.900 Base-Backbone interact. energy: -0.762 local terms energy: -212.977906 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -54.237 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: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -678.859007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.859007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.859007 (E_RNA) where: Base-Base interactions energy: -476.968 where: short stacking energy: -182.221 Base-Backbone interact. energy: -1.064 local terms energy: -200.827140 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -48.063 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: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -495.949022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.949022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.949022 (E_RNA) where: Base-Base interactions energy: -306.050 where: short stacking energy: -149.693 Base-Backbone interact. energy: -1.145 local terms energy: -188.753464 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -30.806 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: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -464.960993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.960993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.960993 (E_RNA) where: Base-Base interactions energy: -299.371 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.755 local terms energy: -164.834955 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -29.078 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: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -313.926984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.926984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.926984 (E_RNA) where: Base-Base interactions energy: -160.154 where: short stacking energy: -88.830 Base-Backbone interact. energy: 0.331 local terms energy: -154.104033 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -11.288 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: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -867.356620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.356620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.356620 (E_RNA) where: Base-Base interactions energy: -618.642 where: short stacking energy: -254.315 Base-Backbone interact. energy: -1.203 local terms energy: -247.511620 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -77.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -854.937447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.937447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.937447 (E_RNA) where: Base-Base interactions energy: -614.700 where: short stacking energy: -233.314 Base-Backbone interact. energy: -0.594 local terms energy: -239.643506 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -61.455 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: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -813.428497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.428497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.428497 (E_RNA) where: Base-Base interactions energy: -556.197 where: short stacking energy: -238.371 Base-Backbone interact. energy: -0.725 local terms energy: -256.506571 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -70.417 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: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -764.379603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.379603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.379603 (E_RNA) where: Base-Base interactions energy: -538.792 where: short stacking energy: -220.679 Base-Backbone interact. energy: -0.774 local terms energy: -224.813607 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -54.141 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -59.030 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: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -708.404488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.404488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.404488 (E_RNA) where: Base-Base interactions energy: -484.421 where: short stacking energy: -210.197 Base-Backbone interact. energy: -1.439 local terms energy: -222.544711 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -53.512 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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -670.929613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.929613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.929613 (E_RNA) where: Base-Base interactions energy: -457.867 where: short stacking energy: -195.359 Base-Backbone interact. energy: -2.394 local terms energy: -210.668578 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -55.665 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: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -718.689644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.689644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.689644 (E_RNA) where: Base-Base interactions energy: -499.524 where: short stacking energy: -202.786 Base-Backbone interact. energy: 0.348 local terms energy: -219.513786 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -53.512 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: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -494.374486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.374486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.374486 (E_RNA) where: Base-Base interactions energy: -316.602 where: short stacking energy: -137.336 Base-Backbone interact. energy: -0.170 local terms energy: -177.602013 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -28.024 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: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -488.073003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.073003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.073003 (E_RNA) where: Base-Base interactions energy: -299.155 where: short stacking energy: -149.647 Base-Backbone interact. energy: 1.145 local terms energy: -190.063250 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -35.701 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: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -300.575764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.575764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.575764 (E_RNA) where: Base-Base interactions energy: -169.505 where: short stacking energy: -81.486 Base-Backbone interact. energy: 3.309 local terms energy: -134.380631 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -5.443 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: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -867.825721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.825721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.825721 (E_RNA) where: Base-Base interactions energy: -609.187 where: short stacking energy: -248.505 Base-Backbone interact. energy: -1.779 local terms energy: -256.859077 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -69.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -865.869178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.869178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.869178 (E_RNA) where: Base-Base interactions energy: -613.196 where: short stacking energy: -240.276 Base-Backbone interact. energy: -1.278 local terms energy: -251.394939 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -58.165 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -68.672 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: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -821.775836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.775836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.775836 (E_RNA) where: Base-Base interactions energy: -559.510 where: short stacking energy: -251.549 Base-Backbone interact. energy: -0.275 local terms energy: -261.991390 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -77.813 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: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -787.550127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.550127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.550127 (E_RNA) where: Base-Base interactions energy: -539.155 where: short stacking energy: -214.146 Base-Backbone interact. energy: -1.487 local terms energy: -246.908343 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -52.426 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -63.588 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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -726.897174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.897174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.897174 (E_RNA) where: Base-Base interactions energy: -498.417 where: short stacking energy: -211.623 Base-Backbone interact. energy: -0.008 local terms energy: -228.472271 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -57.201 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: 331 Temperature: 1.150000 Total energy: -730.875943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.875943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.875943 (E_RNA) where: Base-Base interactions energy: -521.047 where: short stacking energy: -205.345 Base-Backbone interact. energy: -1.094 local terms energy: -208.734742 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -50.254 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -657.005831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.005831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.005831 (E_RNA) where: Base-Base interactions energy: -438.484 where: short stacking energy: -186.053 Base-Backbone interact. energy: -3.252 local terms energy: -215.270094 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -52.957 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: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -464.145472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.145472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.145472 (E_RNA) where: Base-Base interactions energy: -279.852 where: short stacking energy: -156.280 Base-Backbone interact. energy: 0.025 local terms energy: -184.319240 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -40.148 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: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -459.023920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.023920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.023920 (E_RNA) where: Base-Base interactions energy: -293.018 where: short stacking energy: -123.482 Base-Backbone interact. energy: -1.065 local terms energy: -164.941580 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -23.294 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: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -318.048015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.048015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.048015 (E_RNA) where: Base-Base interactions energy: -167.343 where: short stacking energy: -84.346 Base-Backbone interact. energy: 0.466 local terms energy: -151.171647 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -7.028 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: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -883.577493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.577493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.577493 (E_RNA) where: Base-Base interactions energy: -616.276 where: short stacking energy: -240.506 Base-Backbone interact. energy: -0.304 local terms energy: -266.997822 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -67.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -848.717694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.717694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.717694 (E_RNA) where: Base-Base interactions energy: -607.780 where: short stacking energy: -244.974 Base-Backbone interact. energy: -1.062 local terms energy: -239.876074 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -68.835 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: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -800.333807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.333807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.333807 (E_RNA) where: Base-Base interactions energy: -546.600 where: short stacking energy: -240.666 Base-Backbone interact. energy: -1.462 local terms energy: -252.271736 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -68.703 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: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -787.914288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.914288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.914288 (E_RNA) where: Base-Base interactions energy: -541.995 where: short stacking energy: -256.206 Base-Backbone interact. energy: -0.704 local terms energy: -245.215209 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -69.966 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: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -730.658338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.658338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.658338 (E_RNA) where: Base-Base interactions energy: -507.483 where: short stacking energy: -220.458 Base-Backbone interact. energy: 1.391 local terms energy: -224.566816 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -60.973 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: 332 Temperature: 1.150000 Total energy: -730.329663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.329663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.329663 (E_RNA) where: Base-Base interactions energy: -510.262 where: short stacking energy: -199.366 Base-Backbone interact. energy: 0.768 local terms energy: -220.835269 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -54.307 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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -640.581746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.581746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.581746 (E_RNA) where: Base-Base interactions energy: -421.697 where: short stacking energy: -196.100 Base-Backbone interact. energy: -0.332 local terms energy: -218.552209 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -52.769 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: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -445.566770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.566770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.566770 (E_RNA) where: Base-Base interactions energy: -269.641 where: short stacking energy: -135.594 Base-Backbone interact. energy: 0.098 local terms energy: -176.023697 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -29.113 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: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -442.121727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.121727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.121727 (E_RNA) where: Base-Base interactions energy: -276.793 where: short stacking energy: -132.064 Base-Backbone interact. energy: -0.932 local terms energy: -164.396609 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -25.024 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: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -315.989845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.989845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.989845 (E_RNA) where: Base-Base interactions energy: -186.412 where: short stacking energy: -92.266 Base-Backbone interact. energy: -0.132 local terms energy: -129.446160 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -2.500 tors. eta vs tors. theta energy: -4.838 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: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -876.392087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.392087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.392087 (E_RNA) where: Base-Base interactions energy: -608.255 where: short stacking energy: -235.015 Base-Backbone interact. energy: -2.178 local terms energy: -265.958129 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -852.107926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.107926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.107926 (E_RNA) where: Base-Base interactions energy: -605.439 where: short stacking energy: -251.005 Base-Backbone interact. energy: -1.805 local terms energy: -244.863847 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -70.116 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: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -779.083564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.083564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.083564 (E_RNA) where: Base-Base interactions energy: -539.412 where: short stacking energy: -239.665 Base-Backbone interact. energy: -0.357 local terms energy: -239.314355 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -63.480 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: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -781.070975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.070975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.070975 (E_RNA) where: Base-Base interactions energy: -555.361 where: short stacking energy: -248.029 Base-Backbone interact. energy: -0.370 local terms energy: -225.339638 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -71.864 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: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -749.514207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.514207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.514207 (E_RNA) where: Base-Base interactions energy: -510.485 where: short stacking energy: -211.765 Base-Backbone interact. energy: -1.240 local terms energy: -237.788845 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -63.634 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: 333 Temperature: 1.150000 Total energy: -732.862885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.862885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.862885 (E_RNA) where: Base-Base interactions energy: -501.800 where: short stacking energy: -205.775 Base-Backbone interact. energy: -1.047 local terms energy: -230.015215 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -61.604 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: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -640.875097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.875097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.875097 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -196.391 Base-Backbone interact. energy: -0.809 local terms energy: -219.743675 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -62.106 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: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -467.271455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.271455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.271455 (E_RNA) where: Base-Base interactions energy: -268.182 where: short stacking energy: -147.081 Base-Backbone interact. energy: -0.502 local terms energy: -198.587033 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -36.224 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -451.216064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.216064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.216064 (E_RNA) where: Base-Base interactions energy: -279.195 where: short stacking energy: -127.201 Base-Backbone interact. energy: 0.522 local terms energy: -172.542264 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -18.575 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: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -332.445165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.445165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.445165 (E_RNA) where: Base-Base interactions energy: -169.802 where: short stacking energy: -97.631 Base-Backbone interact. energy: -0.393 local terms energy: -162.250255 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -12.800 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: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -877.344594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.344594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.344594 (E_RNA) where: Base-Base interactions energy: -631.393 where: short stacking energy: -244.266 Base-Backbone interact. energy: 0.704 local terms energy: -246.655308 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -73.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -851.677044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.677044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.677044 (E_RNA) where: Base-Base interactions energy: -588.412 where: short stacking energy: -242.699 Base-Backbone interact. energy: -0.935 local terms energy: -262.329922 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -72.400 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -794.648476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.648476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.648476 (E_RNA) where: Base-Base interactions energy: -523.851 where: short stacking energy: -237.022 Base-Backbone interact. energy: 2.293 local terms energy: -273.089911 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -74.436 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: 334 Temperature: 1.050000 Total energy: -792.798238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.798238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.798238 (E_RNA) where: Base-Base interactions energy: -548.731 where: short stacking energy: -244.166 Base-Backbone interact. energy: -0.639 local terms energy: -243.427811 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -75.802 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: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -763.410648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.410648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.410648 (E_RNA) where: Base-Base interactions energy: -534.245 where: short stacking energy: -201.482 Base-Backbone interact. energy: -1.907 local terms energy: -227.258809 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -54.672 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: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -704.152476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.152476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.152476 (E_RNA) where: Base-Base interactions energy: -483.287 where: short stacking energy: -215.230 Base-Backbone interact. energy: -1.995 local terms energy: -218.870086 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -57.420 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: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -652.364081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.364081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.364081 (E_RNA) where: Base-Base interactions energy: -447.094 where: short stacking energy: -206.196 Base-Backbone interact. energy: -1.196 local terms energy: -204.074518 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -58.573 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: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -443.042750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.042750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.042750 (E_RNA) where: Base-Base interactions energy: -265.396 where: short stacking energy: -133.045 Base-Backbone interact. energy: -1.571 local terms energy: -176.076348 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -29.731 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: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -412.120904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.120904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.120904 (E_RNA) where: Base-Base interactions energy: -266.331 where: short stacking energy: -117.765 Base-Backbone interact. energy: -0.820 local terms energy: -144.969816 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -10.397 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: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -324.145380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.145380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.145380 (E_RNA) where: Base-Base interactions energy: -184.737 where: short stacking energy: -100.745 Base-Backbone interact. energy: -0.517 local terms energy: -138.891105 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -6.348 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: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -873.635615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.635615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.635615 (E_RNA) where: Base-Base interactions energy: -619.605 where: short stacking energy: -252.660 Base-Backbone interact. energy: 0.179 local terms energy: -254.209333 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -71.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -830.459324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.459324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.459324 (E_RNA) where: Base-Base interactions energy: -554.828 where: short stacking energy: -250.815 Base-Backbone interact. energy: -1.109 local terms energy: -274.523288 where: bonds (distance) C4'-P energy: -46.644 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -78.818 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: 335 Temperature: 1.000000 Total energy: -829.597642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.597642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.597642 (E_RNA) where: Base-Base interactions energy: -580.933 where: short stacking energy: -256.068 Base-Backbone interact. energy: -0.598 local terms energy: -248.066739 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -73.731 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: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -781.442189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.442189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.442189 (E_RNA) where: Base-Base interactions energy: -545.890 where: short stacking energy: -235.813 Base-Backbone interact. energy: 1.370 local terms energy: -236.922201 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -62.069 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: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -765.228547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.228547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.228547 (E_RNA) where: Base-Base interactions energy: -526.085 where: short stacking energy: -234.470 Base-Backbone interact. energy: 0.682 local terms energy: -239.825496 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -54.671 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -73.066 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: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -672.366034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.366034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.366034 (E_RNA) where: Base-Base interactions energy: -455.257 where: short stacking energy: -201.222 Base-Backbone interact. energy: -0.278 local terms energy: -216.830874 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -58.217 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: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -655.446158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.446158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.446158 (E_RNA) where: Base-Base interactions energy: -438.948 where: short stacking energy: -186.334 Base-Backbone interact. energy: -0.243 local terms energy: -216.254554 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -55.274 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: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -482.252303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.252303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.252303 (E_RNA) where: Base-Base interactions energy: -319.653 where: short stacking energy: -145.951 Base-Backbone interact. energy: 0.298 local terms energy: -162.897820 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -38.779 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -22.610 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: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -438.184108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.184108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.184108 (E_RNA) where: Base-Base interactions energy: -266.719 where: short stacking energy: -115.654 Base-Backbone interact. energy: -0.914 local terms energy: -170.551590 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -27.259 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: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -319.105034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.105034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.105034 (E_RNA) where: Base-Base interactions energy: -178.801 where: short stacking energy: -91.175 Base-Backbone interact. energy: 0.353 local terms energy: -140.657282 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -10.499 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: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -870.314249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.314249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.314249 (E_RNA) where: Base-Base interactions energy: -617.377 where: short stacking energy: -258.051 Base-Backbone interact. energy: 2.371 local terms energy: -255.307742 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -72.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -811.402925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.402925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.402925 (E_RNA) where: Base-Base interactions energy: -533.230 where: short stacking energy: -258.486 Base-Backbone interact. energy: -0.058 local terms energy: -278.114569 where: bonds (distance) C4'-P energy: -50.299 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -74.949 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: 336 Temperature: 1.000000 Total energy: -853.976397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.976397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.976397 (E_RNA) where: Base-Base interactions energy: -627.352 where: short stacking energy: -252.645 Base-Backbone interact. energy: -1.326 local terms energy: -225.297871 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -71.262 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: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -801.654561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.654561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.654561 (E_RNA) where: Base-Base interactions energy: -561.065 where: short stacking energy: -240.958 Base-Backbone interact. energy: -1.513 local terms energy: -239.075701 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -59.984 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: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -764.147826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.147826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.147826 (E_RNA) where: Base-Base interactions energy: -529.725 where: short stacking energy: -247.149 Base-Backbone interact. energy: -1.188 local terms energy: -233.235037 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -68.347 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: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -691.142527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.142527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.142527 (E_RNA) where: Base-Base interactions energy: -472.061 where: short stacking energy: -218.879 Base-Backbone interact. energy: 2.211 local terms energy: -221.292032 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -55.649 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: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -692.535673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.535673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.535673 (E_RNA) where: Base-Base interactions energy: -463.210 where: short stacking energy: -202.605 Base-Backbone interact. energy: -1.224 local terms energy: -228.101944 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -56.669 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: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -455.773738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.773738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.773738 (E_RNA) where: Base-Base interactions energy: -287.032 where: short stacking energy: -130.094 Base-Backbone interact. energy: -1.241 local terms energy: -167.500771 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -16.946 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: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -461.670960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.670960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.670960 (E_RNA) where: Base-Base interactions energy: -282.112 where: short stacking energy: -118.624 Base-Backbone interact. energy: 3.328 local terms energy: -182.886997 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -24.441 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: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -357.164315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.164315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.164315 (E_RNA) where: Base-Base interactions energy: -182.667 where: short stacking energy: -98.816 Base-Backbone interact. energy: 1.106 local terms energy: -175.603538 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -13.826 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: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -885.935055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.935055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.935055 (E_RNA) where: Base-Base interactions energy: -631.426 where: short stacking energy: -245.886 Base-Backbone interact. energy: 0.948 local terms energy: -255.457108 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -68.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -865.780988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.780988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.780988 (E_RNA) where: Base-Base interactions energy: -626.056 where: short stacking energy: -257.468 Base-Backbone interact. energy: -0.550 local terms energy: -239.174625 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -66.485 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: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -796.181507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.181507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.181507 (E_RNA) where: Base-Base interactions energy: -533.209 where: short stacking energy: -246.477 Base-Backbone interact. energy: -0.230 local terms energy: -262.742444 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -39.205 tors. eta vs tors. theta energy: -73.718 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: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -774.987052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.987052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.987052 (E_RNA) where: Base-Base interactions energy: -533.293 where: short stacking energy: -224.973 Base-Backbone interact. energy: -2.263 local terms energy: -239.431327 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -58.857 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: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -754.390324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.390324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.390324 (E_RNA) where: Base-Base interactions energy: -522.053 where: short stacking energy: -231.905 Base-Backbone interact. energy: 0.557 local terms energy: -232.894381 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -62.524 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: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -697.784752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.784752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.784752 (E_RNA) where: Base-Base interactions energy: -472.089 where: short stacking energy: -227.509 Base-Backbone interact. energy: -1.318 local terms energy: -224.377091 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -60.118 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: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -689.501320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.501320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.501320 (E_RNA) where: Base-Base interactions energy: -475.579 where: short stacking energy: -207.672 Base-Backbone interact. energy: -1.222 local terms energy: -212.700098 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -37.172 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -61.999 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: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -470.655959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.655959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.655959 (E_RNA) where: Base-Base interactions energy: -279.157 where: short stacking energy: -131.755 Base-Backbone interact. energy: -0.644 local terms energy: -190.854784 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -38.778 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: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -467.449625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.449625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.449625 (E_RNA) where: Base-Base interactions energy: -285.486 where: short stacking energy: -129.453 Base-Backbone interact. energy: -0.160 local terms energy: -181.803042 where: bonds (distance) C4'-P energy: -55.374 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -23.048 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: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -322.407897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.407897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.407897 (E_RNA) where: Base-Base interactions energy: -170.026 where: short stacking energy: -105.753 Base-Backbone interact. energy: -0.446 local terms energy: -151.935845 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -0.106 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: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -874.350014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.350014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.350014 (E_RNA) where: Base-Base interactions energy: -620.141 where: short stacking energy: -245.948 Base-Backbone interact. energy: -2.116 local terms energy: -252.092548 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -51.461 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -74.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -867.573353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.573353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.573353 (E_RNA) where: Base-Base interactions energy: -618.078 where: short stacking energy: -241.689 Base-Backbone interact. energy: -0.056 local terms energy: -249.438660 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -70.441 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: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -808.205999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.205999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.205999 (E_RNA) where: Base-Base interactions energy: -552.503 where: short stacking energy: -236.644 Base-Backbone interact. energy: 0.349 local terms energy: -256.051714 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -75.358 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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -774.445630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.445630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.445630 (E_RNA) where: Base-Base interactions energy: -523.372 where: short stacking energy: -212.969 Base-Backbone interact. energy: 0.980 local terms energy: -252.053025 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -60.034 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: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -773.494824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.494824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.494824 (E_RNA) where: Base-Base interactions energy: -542.926 where: short stacking energy: -233.293 Base-Backbone interact. energy: -1.148 local terms energy: -229.420803 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -69.308 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: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -683.559966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.559966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.559966 (E_RNA) where: Base-Base interactions energy: -453.279 where: short stacking energy: -210.518 Base-Backbone interact. energy: -0.615 local terms energy: -229.665268 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -60.140 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: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -677.799230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.799230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.799230 (E_RNA) where: Base-Base interactions energy: -457.730 where: short stacking energy: -202.948 Base-Backbone interact. energy: -0.490 local terms energy: -219.579022 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -52.116 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: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -484.498475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.498475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.498475 (E_RNA) where: Base-Base interactions energy: -304.459 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.234 local terms energy: -179.805666 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -40.722 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: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -425.995019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.995019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.995019 (E_RNA) where: Base-Base interactions energy: -272.315 where: short stacking energy: -114.050 Base-Backbone interact. energy: 0.581 local terms energy: -154.261480 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -12.357 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: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -341.047706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.047706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.047706 (E_RNA) where: Base-Base interactions energy: -189.556 where: short stacking energy: -103.903 Base-Backbone interact. energy: 0.267 local terms energy: -151.757994 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -16.752 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: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -882.972705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.972705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.972705 (E_RNA) where: Base-Base interactions energy: -619.626 where: short stacking energy: -256.809 Base-Backbone interact. energy: -0.313 local terms energy: -263.033580 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -70.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -847.000691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.000691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.000691 (E_RNA) where: Base-Base interactions energy: -607.194 where: short stacking energy: -246.069 Base-Backbone interact. energy: -0.009 local terms energy: -239.797861 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -60.133 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: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -797.012518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.012518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.012518 (E_RNA) where: Base-Base interactions energy: -532.785 where: short stacking energy: -247.364 Base-Backbone interact. energy: -0.535 local terms energy: -263.692318 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -74.287 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: 339 Temperature: 1.050000 Total energy: -785.226481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.226481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.226481 (E_RNA) where: Base-Base interactions energy: -555.231 where: short stacking energy: -228.594 Base-Backbone interact. energy: -0.321 local terms energy: -229.674812 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -54.985 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -69.383 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: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -745.564901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.564901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.564901 (E_RNA) where: Base-Base interactions energy: -526.072 where: short stacking energy: -219.874 Base-Backbone interact. energy: 0.268 local terms energy: -219.760974 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -60.569 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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -704.185831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.185831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.185831 (E_RNA) where: Base-Base interactions energy: -463.958 where: short stacking energy: -219.918 Base-Backbone interact. energy: -0.766 local terms energy: -239.462144 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -60.850 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: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -643.525601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.525601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.525601 (E_RNA) where: Base-Base interactions energy: -427.373 where: short stacking energy: -191.605 Base-Backbone interact. energy: -1.178 local terms energy: -214.974096 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -54.656 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: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -476.562622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.562622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.562622 (E_RNA) where: Base-Base interactions energy: -274.146 where: short stacking energy: -137.131 Base-Backbone interact. energy: 1.948 local terms energy: -204.365177 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -34.224 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: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -418.711951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.711951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.711951 (E_RNA) where: Base-Base interactions energy: -271.353 where: short stacking energy: -131.985 Base-Backbone interact. energy: 0.243 local terms energy: -147.601583 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -9.579 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: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -319.035305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.035305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.035305 (E_RNA) where: Base-Base interactions energy: -175.724 where: short stacking energy: -93.143 Base-Backbone interact. energy: 0.362 local terms energy: -143.673114 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -1.763 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: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -867.011725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.011725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.011725 (E_RNA) where: Base-Base interactions energy: -623.900 where: short stacking energy: -244.728 Base-Backbone interact. energy: -0.304 local terms energy: -242.807517 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -61.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -872.765412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.765412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.765412 (E_RNA) where: Base-Base interactions energy: -612.773 where: short stacking energy: -258.126 Base-Backbone interact. energy: -3.319 local terms energy: -256.672661 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -77.824 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: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -785.544100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.544100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.544100 (E_RNA) where: Base-Base interactions energy: -545.581 where: short stacking energy: -233.748 Base-Backbone interact. energy: 1.072 local terms energy: -241.035042 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -57.510 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: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -787.557377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.557377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.557377 (E_RNA) where: Base-Base interactions energy: -529.797 where: short stacking energy: -232.039 Base-Backbone interact. energy: -0.296 local terms energy: -257.464397 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -74.299 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: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -760.283236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.283236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.283236 (E_RNA) where: Base-Base interactions energy: -531.521 where: short stacking energy: -227.042 Base-Backbone interact. energy: -0.679 local terms energy: -228.082484 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -59.599 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: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -682.316151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.316151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.316151 (E_RNA) where: Base-Base interactions energy: -449.653 where: short stacking energy: -196.532 Base-Backbone interact. energy: -1.086 local terms energy: -231.577954 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -55.350 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: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -639.995321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.995321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.995321 (E_RNA) where: Base-Base interactions energy: -430.548 where: short stacking energy: -192.237 Base-Backbone interact. energy: -1.315 local terms energy: -208.132536 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -57.003 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: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -456.552337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.552337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.552337 (E_RNA) where: Base-Base interactions energy: -278.098 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.435 local terms energy: -178.018943 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -24.944 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: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -453.702262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.702262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.702262 (E_RNA) where: Base-Base interactions energy: -286.016 where: short stacking energy: -125.902 Base-Backbone interact. energy: 2.421 local terms energy: -170.106432 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -24.849 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: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -307.184452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.184452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.184452 (E_RNA) where: Base-Base interactions energy: -155.840 where: short stacking energy: -72.812 Base-Backbone interact. energy: -2.257 local terms energy: -149.087230 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -5.103 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: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -865.155812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.155812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.155812 (E_RNA) where: Base-Base interactions energy: -614.928 where: short stacking energy: -250.031 Base-Backbone interact. energy: 0.334 local terms energy: -250.561956 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -37.013 tors. eta vs tors. theta energy: -65.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -856.439894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.439894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.439894 (E_RNA) where: Base-Base interactions energy: -603.653 where: short stacking energy: -243.826 Base-Backbone interact. energy: -2.962 local terms energy: -249.824850 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -75.372 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -814.263135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.263135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.263135 (E_RNA) where: Base-Base interactions energy: -577.742 where: short stacking energy: -244.482 Base-Backbone interact. energy: -2.406 local terms energy: -234.115464 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -66.829 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -746.892687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.892687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.892687 (E_RNA) where: Base-Base interactions energy: -506.013 where: short stacking energy: -210.874 Base-Backbone interact. energy: 1.008 local terms energy: -241.887674 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -61.386 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: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -770.696103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.696103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.696103 (E_RNA) where: Base-Base interactions energy: -550.952 where: short stacking energy: -226.864 Base-Backbone interact. energy: -0.121 local terms energy: -219.623608 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -61.980 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: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -691.390953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.390953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.390953 (E_RNA) where: Base-Base interactions energy: -459.885 where: short stacking energy: -203.952 Base-Backbone interact. energy: 1.647 local terms energy: -233.152976 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -60.852 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: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -654.639409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.639409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.639409 (E_RNA) where: Base-Base interactions energy: -443.647 where: short stacking energy: -205.833 Base-Backbone interact. energy: -0.743 local terms energy: -210.249300 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -55.492 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: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -464.384686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.384686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.384686 (E_RNA) where: Base-Base interactions energy: -297.037 where: short stacking energy: -140.071 Base-Backbone interact. energy: -0.888 local terms energy: -166.459854 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -17.158 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: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -436.279283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.279283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.279283 (E_RNA) where: Base-Base interactions energy: -281.818 where: short stacking energy: -141.804 Base-Backbone interact. energy: -0.694 local terms energy: -153.767279 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -19.156 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: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -331.435531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.435531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.435531 (E_RNA) where: Base-Base interactions energy: -188.019 where: short stacking energy: -94.914 Base-Backbone interact. energy: -0.874 local terms energy: -142.543484 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -6.371 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: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -881.597908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.597908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.597908 (E_RNA) where: Base-Base interactions energy: -637.569 where: short stacking energy: -261.955 Base-Backbone interact. energy: 6.675 local terms energy: -250.703992 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -78.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -858.499575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.499575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.499575 (E_RNA) where: Base-Base interactions energy: -604.448 where: short stacking energy: -252.997 Base-Backbone interact. energy: -1.409 local terms energy: -252.643141 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -71.079 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: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -808.475408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.475408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.475408 (E_RNA) where: Base-Base interactions energy: -553.471 where: short stacking energy: -231.884 Base-Backbone interact. energy: -2.416 local terms energy: -252.588389 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -65.080 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: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -766.850457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.850457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.850457 (E_RNA) where: Base-Base interactions energy: -519.410 where: short stacking energy: -239.528 Base-Backbone interact. energy: 1.890 local terms energy: -249.330604 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -71.296 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: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -755.684587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.684587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.684587 (E_RNA) where: Base-Base interactions energy: -526.523 where: short stacking energy: -208.840 Base-Backbone interact. energy: -2.283 local terms energy: -226.877984 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -63.310 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: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -680.265154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.265154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.265154 (E_RNA) where: Base-Base interactions energy: -470.252 where: short stacking energy: -204.304 Base-Backbone interact. energy: -1.205 local terms energy: -208.808756 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -53.412 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -640.649122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.649122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.649122 (E_RNA) where: Base-Base interactions energy: -435.826 where: short stacking energy: -186.199 Base-Backbone interact. energy: -0.885 local terms energy: -203.937809 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -53.038 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: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -493.352567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.352567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.352567 (E_RNA) where: Base-Base interactions energy: -313.474 where: short stacking energy: -153.694 Base-Backbone interact. energy: 5.166 local terms energy: -185.044968 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -27.592 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: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -459.618035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.618035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.618035 (E_RNA) where: Base-Base interactions energy: -304.697 where: short stacking energy: -153.818 Base-Backbone interact. energy: -2.097 local terms energy: -152.823827 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -29.432 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: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -339.410448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.410448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.410448 (E_RNA) where: Base-Base interactions energy: -192.787 where: short stacking energy: -105.601 Base-Backbone interact. energy: 2.848 local terms energy: -149.471506 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -14.156 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: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -898.154017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.154017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.154017 (E_RNA) where: Base-Base interactions energy: -623.835 where: short stacking energy: -262.503 Base-Backbone interact. energy: -1.254 local terms energy: -273.064433 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -57.947 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -74.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -855.466399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.466399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.466399 (E_RNA) where: Base-Base interactions energy: -595.385 where: short stacking energy: -248.044 Base-Backbone interact. energy: -1.970 local terms energy: -258.111665 where: bonds (distance) C4'-P energy: -46.980 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -71.037 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: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -792.690156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.690156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.690156 (E_RNA) where: Base-Base interactions energy: -561.279 where: short stacking energy: -240.910 Base-Backbone interact. energy: -1.303 local terms energy: -230.108669 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -68.152 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: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -792.359613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.359613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.359613 (E_RNA) where: Base-Base interactions energy: -546.089 where: short stacking energy: -223.234 Base-Backbone interact. energy: -1.066 local terms energy: -245.205433 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -62.743 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: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -756.029447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.029447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.029447 (E_RNA) where: Base-Base interactions energy: -525.374 where: short stacking energy: -215.613 Base-Backbone interact. energy: -0.352 local terms energy: -230.303549 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -60.829 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: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -687.131359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.131359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.131359 (E_RNA) where: Base-Base interactions energy: -466.721 where: short stacking energy: -205.348 Base-Backbone interact. energy: -1.436 local terms energy: -218.974303 where: bonds (distance) C4'-P energy: -53.390 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -48.416 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: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -645.942371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.942371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.942371 (E_RNA) where: Base-Base interactions energy: -457.329 where: short stacking energy: -194.473 Base-Backbone interact. energy: -1.314 local terms energy: -187.299617 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -53.108 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: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -483.181624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.181624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.181624 (E_RNA) where: Base-Base interactions energy: -302.739 where: short stacking energy: -149.134 Base-Backbone interact. energy: 0.315 local terms energy: -180.756879 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -30.676 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: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -483.687014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.687014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.687014 (E_RNA) where: Base-Base interactions energy: -309.118 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.742 local terms energy: -173.826736 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -38.460 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: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -297.453221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.453221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.453221 (E_RNA) where: Base-Base interactions energy: -164.117 where: short stacking energy: -99.158 Base-Backbone interact. energy: -0.382 local terms energy: -132.954786 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -7.424 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: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -896.756547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.756547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.756547 (E_RNA) where: Base-Base interactions energy: -643.612 where: short stacking energy: -258.929 Base-Backbone interact. energy: -0.611 local terms energy: -252.533787 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -75.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -859.184672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.184672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.184672 (E_RNA) where: Base-Base interactions energy: -616.397 where: short stacking energy: -250.618 Base-Backbone interact. energy: -2.229 local terms energy: -240.558875 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -68.660 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: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -787.720954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.720954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.720954 (E_RNA) where: Base-Base interactions energy: -541.750 where: short stacking energy: -241.613 Base-Backbone interact. energy: -0.704 local terms energy: -245.266541 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -68.194 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: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -782.784725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.784725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.784725 (E_RNA) where: Base-Base interactions energy: -536.328 where: short stacking energy: -224.466 Base-Backbone interact. energy: -0.550 local terms energy: -245.906586 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -66.179 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: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -752.539174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.539174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.539174 (E_RNA) where: Base-Base interactions energy: -506.088 where: short stacking energy: -214.529 Base-Backbone interact. energy: 0.716 local terms energy: -247.167494 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -63.234 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: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -689.262028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.262028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.262028 (E_RNA) where: Base-Base interactions energy: -459.354 where: short stacking energy: -213.775 Base-Backbone interact. energy: -1.526 local terms energy: -228.382358 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -59.626 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: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -685.138606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.138606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.138606 (E_RNA) where: Base-Base interactions energy: -483.932 where: short stacking energy: -206.352 Base-Backbone interact. energy: -1.631 local terms energy: -199.575332 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -58.565 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: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -487.630349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.630349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.630349 (E_RNA) where: Base-Base interactions energy: -294.473 where: short stacking energy: -129.271 Base-Backbone interact. energy: 1.253 local terms energy: -194.410306 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -31.938 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: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -456.040973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.040973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.040973 (E_RNA) where: Base-Base interactions energy: -276.668 where: short stacking energy: -130.777 Base-Backbone interact. energy: -1.035 local terms energy: -178.338101 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -27.708 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: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -290.647643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.647643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.647643 (E_RNA) where: Base-Base interactions energy: -152.384 where: short stacking energy: -79.681 Base-Backbone interact. energy: 2.638 local terms energy: -140.901642 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -3.162 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: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -888.018557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.018557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.018557 (E_RNA) where: Base-Base interactions energy: -631.287 where: short stacking energy: -260.702 Base-Backbone interact. energy: -1.582 local terms energy: -255.149336 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -74.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -873.330277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.330277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.330277 (E_RNA) where: Base-Base interactions energy: -610.631 where: short stacking energy: -252.944 Base-Backbone interact. energy: 1.624 local terms energy: -264.323687 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -72.151 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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -787.543672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.543672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.543672 (E_RNA) where: Base-Base interactions energy: -545.086 where: short stacking energy: -231.721 Base-Backbone interact. energy: -0.332 local terms energy: -242.125952 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -65.351 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: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -763.546372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.546372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.546372 (E_RNA) where: Base-Base interactions energy: -537.482 where: short stacking energy: -229.753 Base-Backbone interact. energy: 3.254 local terms energy: -229.318336 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -64.694 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: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -768.990066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.990066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.990066 (E_RNA) where: Base-Base interactions energy: -529.718 where: short stacking energy: -227.496 Base-Backbone interact. energy: -0.076 local terms energy: -239.195765 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -59.590 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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -702.331381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.331381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.331381 (E_RNA) where: Base-Base interactions energy: -472.439 where: short stacking energy: -220.837 Base-Backbone interact. energy: -1.047 local terms energy: -228.844843 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -62.216 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: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -648.253967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.253967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.253967 (E_RNA) where: Base-Base interactions energy: -440.536 where: short stacking energy: -189.048 Base-Backbone interact. energy: 3.075 local terms energy: -210.792443 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -56.698 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: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -479.377443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.377443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.377443 (E_RNA) where: Base-Base interactions energy: -293.192 where: short stacking energy: -141.407 Base-Backbone interact. energy: -1.158 local terms energy: -185.027665 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -28.255 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: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -441.988111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.988111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.988111 (E_RNA) where: Base-Base interactions energy: -264.907 where: short stacking energy: -125.112 Base-Backbone interact. energy: 1.189 local terms energy: -178.269668 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -19.220 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: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -294.606229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.606229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.606229 (E_RNA) where: Base-Base interactions energy: -156.231 where: short stacking energy: -96.397 Base-Backbone interact. energy: -1.104 local terms energy: -137.270358 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -9.908 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: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -902.212437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.212437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.212437 (E_RNA) where: Base-Base interactions energy: -635.429 where: short stacking energy: -264.010 Base-Backbone interact. energy: 1.017 local terms energy: -267.800599 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -78.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -856.842694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.842694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.842694 (E_RNA) where: Base-Base interactions energy: -596.342 where: short stacking energy: -255.596 Base-Backbone interact. energy: -0.442 local terms energy: -260.058069 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -72.560 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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -784.105645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.105645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.105645 (E_RNA) where: Base-Base interactions energy: -539.827 where: short stacking energy: -232.333 Base-Backbone interact. energy: 0.230 local terms energy: -244.509153 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -61.830 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: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -767.011553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.011553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.011553 (E_RNA) where: Base-Base interactions energy: -522.047 where: short stacking energy: -231.475 Base-Backbone interact. energy: -0.336 local terms energy: -244.628748 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -72.894 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -774.575984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.575984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.575984 (E_RNA) where: Base-Base interactions energy: -535.932 where: short stacking energy: -226.002 Base-Backbone interact. energy: -2.435 local terms energy: -236.208473 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -59.391 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: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -693.649641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.649641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.649641 (E_RNA) where: Base-Base interactions energy: -475.141 where: short stacking energy: -213.954 Base-Backbone interact. energy: 1.958 local terms energy: -220.466469 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -59.589 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: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -678.468459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.468459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.468459 (E_RNA) where: Base-Base interactions energy: -463.603 where: short stacking energy: -212.463 Base-Backbone interact. energy: -0.210 local terms energy: -214.654826 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -62.608 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: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -488.629358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.629358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.629358 (E_RNA) where: Base-Base interactions energy: -292.896 where: short stacking energy: -142.904 Base-Backbone interact. energy: -1.177 local terms energy: -194.556086 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -29.596 tors. eta vs tors. theta energy: -30.081 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: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -456.860915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.860915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.860915 (E_RNA) where: Base-Base interactions energy: -282.266 where: short stacking energy: -145.495 Base-Backbone interact. energy: -2.325 local terms energy: -172.269291 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -33.174 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: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -295.686004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.686004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.686004 (E_RNA) where: Base-Base interactions energy: -164.688 where: short stacking energy: -96.990 Base-Backbone interact. energy: -0.928 local terms energy: -130.070488 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -5.604 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: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -901.299576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.299576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.299576 (E_RNA) where: Base-Base interactions energy: -626.071 where: short stacking energy: -259.159 Base-Backbone interact. energy: 0.025 local terms energy: -275.253690 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -77.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -853.548390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.548390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.548390 (E_RNA) where: Base-Base interactions energy: -593.314 where: short stacking energy: -255.426 Base-Backbone interact. energy: -1.223 local terms energy: -259.012092 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -73.077 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: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -796.137044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.137044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.137044 (E_RNA) where: Base-Base interactions energy: -560.778 where: short stacking energy: -251.647 Base-Backbone interact. energy: -0.056 local terms energy: -235.303382 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -72.491 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: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -759.157776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.157776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.157776 (E_RNA) where: Base-Base interactions energy: -525.470 where: short stacking energy: -217.282 Base-Backbone interact. energy: 0.330 local terms energy: -234.017783 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -65.239 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: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -758.183157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.183157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.183157 (E_RNA) where: Base-Base interactions energy: -523.479 where: short stacking energy: -225.830 Base-Backbone interact. energy: -0.654 local terms energy: -234.049737 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -58.335 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: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -706.622240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.622240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.622240 (E_RNA) where: Base-Base interactions energy: -479.678 where: short stacking energy: -205.890 Base-Backbone interact. energy: -0.413 local terms energy: -226.531428 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -56.377 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: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -679.478193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.478193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.478193 (E_RNA) where: Base-Base interactions energy: -442.139 where: short stacking energy: -212.342 Base-Backbone interact. energy: -0.465 local terms energy: -236.875096 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -58.493 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: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -504.388853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.388853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.388853 (E_RNA) where: Base-Base interactions energy: -319.253 where: short stacking energy: -171.372 Base-Backbone interact. energy: 1.225 local terms energy: -186.361334 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -30.637 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: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -456.611857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.611857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.611857 (E_RNA) where: Base-Base interactions energy: -291.860 where: short stacking energy: -147.315 Base-Backbone interact. energy: 0.077 local terms energy: -164.828836 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -33.017 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: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -345.754558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.754558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.754558 (E_RNA) where: Base-Base interactions energy: -202.375 where: short stacking energy: -123.442 Base-Backbone interact. energy: 0.197 local terms energy: -143.576990 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -16.970 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: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -890.697251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.697251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.697251 (E_RNA) where: Base-Base interactions energy: -637.845 where: short stacking energy: -260.204 Base-Backbone interact. energy: -0.927 local terms energy: -251.925328 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -75.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -841.291403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.291403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.291403 (E_RNA) where: Base-Base interactions energy: -601.714 where: short stacking energy: -242.003 Base-Backbone interact. energy: -1.774 local terms energy: -237.803645 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -61.540 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: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -787.585162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.585162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.585162 (E_RNA) where: Base-Base interactions energy: -537.902 where: short stacking energy: -244.257 Base-Backbone interact. energy: 0.147 local terms energy: -249.830102 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -66.441 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: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -795.241317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.241317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.241317 (E_RNA) where: Base-Base interactions energy: -558.102 where: short stacking energy: -233.042 Base-Backbone interact. energy: -2.039 local terms energy: -235.099717 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -68.399 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: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -778.559068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.559068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.559068 (E_RNA) where: Base-Base interactions energy: -521.774 where: short stacking energy: -225.710 Base-Backbone interact. energy: 0.363 local terms energy: -257.148061 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -62.280 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: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -696.333253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.333253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.333253 (E_RNA) where: Base-Base interactions energy: -487.989 where: short stacking energy: -212.252 Base-Backbone interact. energy: -0.243 local terms energy: -208.101214 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -56.762 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -643.126594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.126594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.126594 (E_RNA) where: Base-Base interactions energy: -429.369 where: short stacking energy: -200.959 Base-Backbone interact. energy: -1.002 local terms energy: -212.755470 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -59.854 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: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -472.681745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.681745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.681745 (E_RNA) where: Base-Base interactions energy: -301.998 where: short stacking energy: -130.723 Base-Backbone interact. energy: -1.700 local terms energy: -168.983239 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -20.471 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: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -419.665395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.665395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.665395 (E_RNA) where: Base-Base interactions energy: -252.079 where: short stacking energy: -129.403 Base-Backbone interact. energy: 0.009 local terms energy: -167.595728 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -18.994 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: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -347.425821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.425821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.425821 (E_RNA) where: Base-Base interactions energy: -196.408 where: short stacking energy: -104.998 Base-Backbone interact. energy: 0.408 local terms energy: -151.425271 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -13.834 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: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -911.395302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.395302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.395302 (E_RNA) where: Base-Base interactions energy: -633.601 where: short stacking energy: -263.281 Base-Backbone interact. energy: -1.614 local terms energy: -276.180195 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -76.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -852.585992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.585992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.585992 (E_RNA) where: Base-Base interactions energy: -599.383 where: short stacking energy: -237.547 Base-Backbone interact. energy: -3.177 local terms energy: -250.025788 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -64.873 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: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -789.177101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.177101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.177101 (E_RNA) where: Base-Base interactions energy: -530.592 where: short stacking energy: -233.771 Base-Backbone interact. energy: 0.656 local terms energy: -259.241412 where: bonds (distance) C4'-P energy: -52.966 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -72.078 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: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -761.560234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.560234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.560234 (E_RNA) where: Base-Base interactions energy: -513.592 where: short stacking energy: -225.593 Base-Backbone interact. energy: -0.132 local terms energy: -247.835551 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -63.327 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: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -793.440608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.440608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.440608 (E_RNA) where: Base-Base interactions energy: -552.303 where: short stacking energy: -242.775 Base-Backbone interact. energy: -1.362 local terms energy: -239.775487 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -69.423 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: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -724.648308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.648308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.648308 (E_RNA) where: Base-Base interactions energy: -497.644 where: short stacking energy: -207.845 Base-Backbone interact. energy: -0.970 local terms energy: -226.034101 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -65.237 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: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -625.250924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.250924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.250924 (E_RNA) where: Base-Base interactions energy: -421.418 where: short stacking energy: -183.307 Base-Backbone interact. energy: -1.716 local terms energy: -202.117392 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.404 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: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -415.033158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.033158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.033158 (E_RNA) where: Base-Base interactions energy: -260.055 where: short stacking energy: -129.763 Base-Backbone interact. energy: 3.184 local terms energy: -158.162079 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -27.205 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: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -478.534026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.534026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.534026 (E_RNA) where: Base-Base interactions energy: -292.911 where: short stacking energy: -134.837 Base-Backbone interact. energy: -2.006 local terms energy: -183.617300 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -28.992 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: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -334.788490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.788490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.788490 (E_RNA) where: Base-Base interactions energy: -188.606 where: short stacking energy: -112.256 Base-Backbone interact. energy: -1.731 local terms energy: -144.451938 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -24.623 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: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -907.967294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.967294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.967294 (E_RNA) where: Base-Base interactions energy: -626.341 where: short stacking energy: -246.418 Base-Backbone interact. energy: -1.852 local terms energy: -279.774205 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -74.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -856.522002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.522002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.522002 (E_RNA) where: Base-Base interactions energy: -617.592 where: short stacking energy: -235.119 Base-Backbone interact. energy: -2.422 local terms energy: -236.508575 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -64.311 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: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -809.814772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.814772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.814772 (E_RNA) where: Base-Base interactions energy: -546.656 where: short stacking energy: -250.821 Base-Backbone interact. energy: -0.752 local terms energy: -262.406802 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -76.206 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: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -758.768447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.768447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.768447 (E_RNA) where: Base-Base interactions energy: -520.744 where: short stacking energy: -222.066 Base-Backbone interact. energy: -0.599 local terms energy: -237.425310 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -65.197 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: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -751.847691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.847691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.847691 (E_RNA) where: Base-Base interactions energy: -533.105 where: short stacking energy: -222.341 Base-Backbone interact. energy: 0.835 local terms energy: -219.577895 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -63.469 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: 350 Temperature: 1.150000 Total energy: -749.918939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.918939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.918939 (E_RNA) where: Base-Base interactions energy: -512.285 where: short stacking energy: -208.893 Base-Backbone interact. energy: 0.787 local terms energy: -238.421084 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -60.475 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: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -650.048192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.048192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.048192 (E_RNA) where: Base-Base interactions energy: -444.377 where: short stacking energy: -209.158 Base-Backbone interact. energy: -0.956 local terms energy: -204.714663 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -50.249 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: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -405.687874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.687874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.687874 (E_RNA) where: Base-Base interactions energy: -249.125 where: short stacking energy: -117.030 Base-Backbone interact. energy: -3.985 local terms energy: -152.577989 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -14.228 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: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -451.133304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.133304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.133304 (E_RNA) where: Base-Base interactions energy: -281.240 where: short stacking energy: -118.700 Base-Backbone interact. energy: 0.612 local terms energy: -170.505502 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -22.708 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: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -326.159504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.159504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.159504 (E_RNA) where: Base-Base interactions energy: -171.583 where: short stacking energy: -98.423 Base-Backbone interact. energy: 1.456 local terms energy: -156.032359 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -14.248 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: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -891.796756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.796756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.796756 (E_RNA) where: Base-Base interactions energy: -638.394 where: short stacking energy: -263.636 Base-Backbone interact. energy: -0.456 local terms energy: -252.946222 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -74.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -857.258100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.258100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.258100 (E_RNA) where: Base-Base interactions energy: -626.038 where: short stacking energy: -253.913 Base-Backbone interact. energy: -2.223 local terms energy: -228.996896 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -66.503 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: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -821.482745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.482745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.482745 (E_RNA) where: Base-Base interactions energy: -549.826 where: short stacking energy: -255.782 Base-Backbone interact. energy: 0.183 local terms energy: -271.839404 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -82.500 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: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -767.274094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.274094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.274094 (E_RNA) where: Base-Base interactions energy: -535.542 where: short stacking energy: -223.091 Base-Backbone interact. energy: -1.948 local terms energy: -229.784364 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -58.697 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: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -744.427819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.427819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.427819 (E_RNA) where: Base-Base interactions energy: -518.259 where: short stacking energy: -213.331 Base-Backbone interact. energy: 1.417 local terms energy: -227.585131 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -62.933 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: 351 Temperature: 1.150000 Total energy: -758.564441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.564441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.564441 (E_RNA) where: Base-Base interactions energy: -518.690 where: short stacking energy: -230.649 Base-Backbone interact. energy: -2.489 local terms energy: -237.385553 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -61.461 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: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -672.902299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.902299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.902299 (E_RNA) where: Base-Base interactions energy: -436.868 where: short stacking energy: -210.889 Base-Backbone interact. energy: 3.053 local terms energy: -239.087514 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -63.929 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: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -471.271374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.271374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.271374 (E_RNA) where: Base-Base interactions energy: -293.907 where: short stacking energy: -141.915 Base-Backbone interact. energy: -0.658 local terms energy: -176.706641 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -22.819 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: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -405.100779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.100779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.100779 (E_RNA) where: Base-Base interactions energy: -240.195 where: short stacking energy: -122.664 Base-Backbone interact. energy: 1.162 local terms energy: -166.068140 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -22.709 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: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -304.379661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.379661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.379661 (E_RNA) where: Base-Base interactions energy: -146.716 where: short stacking energy: -80.217 Base-Backbone interact. energy: 4.131 local terms energy: -161.794528 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -4.940 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: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -888.760720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.760720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.760720 (E_RNA) where: Base-Base interactions energy: -619.961 where: short stacking energy: -264.376 Base-Backbone interact. energy: -1.888 local terms energy: -266.911669 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -79.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -852.684720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.684720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.684720 (E_RNA) where: Base-Base interactions energy: -597.160 where: short stacking energy: -237.339 Base-Backbone interact. energy: -1.543 local terms energy: -253.982126 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -65.862 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: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -815.024213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.024213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.024213 (E_RNA) where: Base-Base interactions energy: -549.248 where: short stacking energy: -241.867 Base-Backbone interact. energy: -0.266 local terms energy: -265.509992 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -73.472 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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -734.408924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.408924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.408924 (E_RNA) where: Base-Base interactions energy: -493.915 where: short stacking energy: -228.825 Base-Backbone interact. energy: -0.585 local terms energy: -239.909002 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -58.903 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -744.425810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.425810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.425810 (E_RNA) where: Base-Base interactions energy: -512.847 where: short stacking energy: -225.240 Base-Backbone interact. energy: -2.914 local terms energy: -228.664400 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -62.566 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: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -721.035672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.035672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.035672 (E_RNA) where: Base-Base interactions energy: -522.356 where: short stacking energy: -204.039 Base-Backbone interact. energy: -0.111 local terms energy: -198.567869 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -46.571 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: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -626.452366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.452366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.452366 (E_RNA) where: Base-Base interactions energy: -401.210 where: short stacking energy: -187.388 Base-Backbone interact. energy: -2.009 local terms energy: -223.234107 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -57.818 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: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -488.966200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.966200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.966200 (E_RNA) where: Base-Base interactions energy: -308.822 where: short stacking energy: -151.507 Base-Backbone interact. energy: -0.772 local terms energy: -179.372441 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -30.290 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: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -387.684465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.684465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.684465 (E_RNA) where: Base-Base interactions energy: -205.467 where: short stacking energy: -99.831 Base-Backbone interact. energy: 0.294 local terms energy: -182.511279 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -23.600 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: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -315.219176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.219176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.219176 (E_RNA) where: Base-Base interactions energy: -182.646 where: short stacking energy: -99.105 Base-Backbone interact. energy: 0.843 local terms energy: -133.416786 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -10.310 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: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -899.375628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.375628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.375628 (E_RNA) where: Base-Base interactions energy: -631.403 where: short stacking energy: -259.130 Base-Backbone interact. energy: -1.427 local terms energy: -266.545823 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -77.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -841.516045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.516045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.516045 (E_RNA) where: Base-Base interactions energy: -578.222 where: short stacking energy: -243.624 Base-Backbone interact. energy: -1.072 local terms energy: -262.222505 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -68.308 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: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -807.385543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.385543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.385543 (E_RNA) where: Base-Base interactions energy: -550.524 where: short stacking energy: -253.566 Base-Backbone interact. energy: -0.986 local terms energy: -255.875153 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -34.847 flat angles C4'-P-C4' energy: -56.008 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -73.728 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -768.646103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.646103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.646103 (E_RNA) where: Base-Base interactions energy: -533.599 where: short stacking energy: -226.879 Base-Backbone interact. energy: -1.048 local terms energy: -233.998870 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -67.462 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: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -746.087624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.087624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.087624 (E_RNA) where: Base-Base interactions energy: -513.984 where: short stacking energy: -220.117 Base-Backbone interact. energy: -2.104 local terms energy: -229.999545 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -65.567 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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -707.133074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.133074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.133074 (E_RNA) where: Base-Base interactions energy: -481.529 where: short stacking energy: -206.829 Base-Backbone interact. energy: -1.395 local terms energy: -224.209423 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -48.340 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -65.015 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: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -640.614771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.614771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.614771 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -188.319 Base-Backbone interact. energy: -1.037 local terms energy: -213.219530 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -50.456 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: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -475.400157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.400157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.400157 (E_RNA) where: Base-Base interactions energy: -288.501 where: short stacking energy: -119.932 Base-Backbone interact. energy: 0.563 local terms energy: -187.462342 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -26.525 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: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -354.664684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.664684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.664684 (E_RNA) where: Base-Base interactions energy: -226.119 where: short stacking energy: -116.849 Base-Backbone interact. energy: 0.414 local terms energy: -128.959311 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -1.597 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: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -311.233181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.233181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.233181 (E_RNA) where: Base-Base interactions energy: -169.681 where: short stacking energy: -93.203 Base-Backbone interact. energy: -0.924 local terms energy: -140.628475 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -10.664 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: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -880.358809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.358809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.358809 (E_RNA) where: Base-Base interactions energy: -622.485 where: short stacking energy: -251.918 Base-Backbone interact. energy: 2.084 local terms energy: -259.957202 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -74.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -872.041368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.041368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.041368 (E_RNA) where: Base-Base interactions energy: -624.732 where: short stacking energy: -253.391 Base-Backbone interact. energy: -1.399 local terms energy: -245.910482 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -72.590 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: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -810.000251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.000251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.000251 (E_RNA) where: Base-Base interactions energy: -561.295 where: short stacking energy: -253.648 Base-Backbone interact. energy: 2.724 local terms energy: -251.429801 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -74.572 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: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -777.404015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.404015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.404015 (E_RNA) where: Base-Base interactions energy: -544.709 where: short stacking energy: -228.628 Base-Backbone interact. energy: -1.408 local terms energy: -231.286816 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -61.744 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: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -731.838946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.838946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.838946 (E_RNA) where: Base-Base interactions energy: -499.385 where: short stacking energy: -220.024 Base-Backbone interact. energy: -0.797 local terms energy: -231.656933 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -62.375 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: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -733.422300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.422300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.422300 (E_RNA) where: Base-Base interactions energy: -501.760 where: short stacking energy: -227.141 Base-Backbone interact. energy: -0.811 local terms energy: -230.851574 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -71.574 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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -688.303356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.303356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.303356 (E_RNA) where: Base-Base interactions energy: -478.172 where: short stacking energy: -224.188 Base-Backbone interact. energy: 1.048 local terms energy: -211.179499 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -67.201 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: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -470.722031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.722031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.722031 (E_RNA) where: Base-Base interactions energy: -289.645 where: short stacking energy: -138.108 Base-Backbone interact. energy: 1.344 local terms energy: -182.420822 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -29.831 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: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -379.082720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.082720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.082720 (E_RNA) where: Base-Base interactions energy: -224.411 where: short stacking energy: -112.947 Base-Backbone interact. energy: 2.182 local terms energy: -156.853260 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -13.013 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: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -309.425986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.425986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.425986 (E_RNA) where: Base-Base interactions energy: -174.641 where: short stacking energy: -85.155 Base-Backbone interact. energy: 1.663 local terms energy: -136.447805 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: 0.496 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: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -875.305500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.305500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.305500 (E_RNA) where: Base-Base interactions energy: -630.157 where: short stacking energy: -242.624 Base-Backbone interact. energy: -1.687 local terms energy: -243.461347 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -65.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -867.190515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.190515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.190515 (E_RNA) where: Base-Base interactions energy: -617.097 where: short stacking energy: -240.377 Base-Backbone interact. energy: -2.294 local terms energy: -247.799739 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -67.398 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: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -785.493645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.493645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.493645 (E_RNA) where: Base-Base interactions energy: -546.952 where: short stacking energy: -240.161 Base-Backbone interact. energy: -0.931 local terms energy: -237.610196 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -69.180 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: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -802.218163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.218163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.218163 (E_RNA) where: Base-Base interactions energy: -551.948 where: short stacking energy: -242.751 Base-Backbone interact. energy: -1.882 local terms energy: -248.388631 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -67.337 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: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -740.642535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.642535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.642535 (E_RNA) where: Base-Base interactions energy: -514.643 where: short stacking energy: -220.772 Base-Backbone interact. energy: -1.732 local terms energy: -224.268228 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -62.203 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: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -729.130705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.130705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.130705 (E_RNA) where: Base-Base interactions energy: -499.535 where: short stacking energy: -225.129 Base-Backbone interact. energy: -0.561 local terms energy: -229.034895 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -63.215 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -658.095383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.095383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.095383 (E_RNA) where: Base-Base interactions energy: -460.316 where: short stacking energy: -201.959 Base-Backbone interact. energy: 4.332 local terms energy: -202.111641 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -52.424 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: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -429.092540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.092540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.092540 (E_RNA) where: Base-Base interactions energy: -254.915 where: short stacking energy: -121.176 Base-Backbone interact. energy: -1.023 local terms energy: -173.153728 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -22.750 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: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -365.098404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.098404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.098404 (E_RNA) where: Base-Base interactions energy: -222.313 where: short stacking energy: -123.163 Base-Backbone interact. energy: -1.070 local terms energy: -141.715289 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -6.095 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: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -335.823416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.823416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.823416 (E_RNA) where: Base-Base interactions energy: -195.453 where: short stacking energy: -104.433 Base-Backbone interact. energy: -0.856 local terms energy: -139.514838 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -16.811 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: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -870.669279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.669279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.669279 (E_RNA) where: Base-Base interactions energy: -608.359 where: short stacking energy: -245.580 Base-Backbone interact. energy: -0.164 local terms energy: -262.147136 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -71.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -864.353055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.353055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.353055 (E_RNA) where: Base-Base interactions energy: -611.511 where: short stacking energy: -236.847 Base-Backbone interact. energy: -1.444 local terms energy: -251.398802 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -73.960 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: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -812.260396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.260396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.260396 (E_RNA) where: Base-Base interactions energy: -551.579 where: short stacking energy: -253.205 Base-Backbone interact. energy: -0.596 local terms energy: -260.085047 where: bonds (distance) C4'-P energy: -49.073 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -74.300 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: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -778.299085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.299085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.299085 (E_RNA) where: Base-Base interactions energy: -540.726 where: short stacking energy: -218.535 Base-Backbone interact. energy: -2.239 local terms energy: -235.333969 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -57.198 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: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -737.358045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.358045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.358045 (E_RNA) where: Base-Base interactions energy: -507.751 where: short stacking energy: -212.588 Base-Backbone interact. energy: -0.648 local terms energy: -228.958525 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -63.563 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: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -723.188624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.188624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.188624 (E_RNA) where: Base-Base interactions energy: -496.622 where: short stacking energy: -209.568 Base-Backbone interact. energy: -1.013 local terms energy: -225.553423 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -55.072 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -60.400 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: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -664.726722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.726722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.726722 (E_RNA) where: Base-Base interactions energy: -447.043 where: short stacking energy: -210.350 Base-Backbone interact. energy: -0.650 local terms energy: -217.034395 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -62.134 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: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -477.173416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.173416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.173416 (E_RNA) where: Base-Base interactions energy: -313.999 where: short stacking energy: -137.362 Base-Backbone interact. energy: 0.802 local terms energy: -163.977000 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -20.813 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: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -388.598389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.598389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.598389 (E_RNA) where: Base-Base interactions energy: -223.598 where: short stacking energy: -129.849 Base-Backbone interact. energy: -0.819 local terms energy: -164.180949 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -22.995 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: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -307.578166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.578166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.578166 (E_RNA) where: Base-Base interactions energy: -168.143 where: short stacking energy: -99.986 Base-Backbone interact. energy: -1.523 local terms energy: -137.911523 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -9.100 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: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -877.347909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.347909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.347909 (E_RNA) where: Base-Base interactions energy: -616.002 where: short stacking energy: -257.262 Base-Backbone interact. energy: -0.117 local terms energy: -261.228486 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -71.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -878.497886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.497886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.497886 (E_RNA) where: Base-Base interactions energy: -611.110 where: short stacking energy: -261.976 Base-Backbone interact. energy: -0.805 local terms energy: -266.582872 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -72.356 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: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -796.967504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.967504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.967504 (E_RNA) where: Base-Base interactions energy: -542.126 where: short stacking energy: -238.515 Base-Backbone interact. energy: -0.456 local terms energy: -254.385294 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -72.641 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: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -787.451829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.451829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.451829 (E_RNA) where: Base-Base interactions energy: -552.095 where: short stacking energy: -221.973 Base-Backbone interact. energy: -2.799 local terms energy: -232.558084 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -61.576 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: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -747.570136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.570136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.570136 (E_RNA) where: Base-Base interactions energy: -508.402 where: short stacking energy: -216.219 Base-Backbone interact. energy: 0.580 local terms energy: -239.748365 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -60.297 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: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -741.233302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.233302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.233302 (E_RNA) where: Base-Base interactions energy: -507.474 where: short stacking energy: -216.933 Base-Backbone interact. energy: -0.492 local terms energy: -233.267294 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -46.034 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -65.691 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: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -682.158423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.158423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.158423 (E_RNA) where: Base-Base interactions energy: -441.565 where: short stacking energy: -202.086 Base-Backbone interact. energy: -0.725 local terms energy: -239.868123 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -58.738 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: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -520.098182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.098182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.098182 (E_RNA) where: Base-Base interactions energy: -341.786 where: short stacking energy: -166.579 Base-Backbone interact. energy: -1.469 local terms energy: -176.843360 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -31.208 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: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -374.553451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.553451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.553451 (E_RNA) where: Base-Base interactions energy: -216.052 where: short stacking energy: -118.337 Base-Backbone interact. energy: 1.952 local terms energy: -160.454250 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -20.381 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: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -321.868341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.868341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.868341 (E_RNA) where: Base-Base interactions energy: -183.538 where: short stacking energy: -102.284 Base-Backbone interact. energy: 0.773 local terms energy: -139.103175 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -8.347 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: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -891.161435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.161435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.161435 (E_RNA) where: Base-Base interactions energy: -642.317 where: short stacking energy: -269.234 Base-Backbone interact. energy: -2.018 local terms energy: -246.826530 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -74.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -843.942992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.942992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.942992 (E_RNA) where: Base-Base interactions energy: -584.975 where: short stacking energy: -249.348 Base-Backbone interact. energy: -1.940 local terms energy: -257.027341 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -71.238 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: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -795.104540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.104540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.104540 (E_RNA) where: Base-Base interactions energy: -552.931 where: short stacking energy: -253.908 Base-Backbone interact. energy: -0.197 local terms energy: -241.976907 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -72.042 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: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -766.807073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.807073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.807073 (E_RNA) where: Base-Base interactions energy: -526.578 where: short stacking energy: -214.478 Base-Backbone interact. energy: 0.296 local terms energy: -240.525172 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -59.526 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: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -760.473418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.473418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.473418 (E_RNA) where: Base-Base interactions energy: -517.179 where: short stacking energy: -221.525 Base-Backbone interact. energy: -0.101 local terms energy: -243.193662 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -45.747 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -64.009 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: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -720.347614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.347614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.347614 (E_RNA) where: Base-Base interactions energy: -490.915 where: short stacking energy: -213.249 Base-Backbone interact. energy: -0.958 local terms energy: -228.474924 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -65.209 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: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -677.472251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.472251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.472251 (E_RNA) where: Base-Base interactions energy: -468.868 where: short stacking energy: -200.750 Base-Backbone interact. energy: -0.446 local terms energy: -208.158321 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -59.126 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: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -544.089751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.089751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.089751 (E_RNA) where: Base-Base interactions energy: -348.298 where: short stacking energy: -145.871 Base-Backbone interact. energy: 5.238 local terms energy: -201.029455 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -32.095 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: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -377.768458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.768458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.768458 (E_RNA) where: Base-Base interactions energy: -235.608 where: short stacking energy: -97.722 Base-Backbone interact. energy: 5.201 local terms energy: -147.361143 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -5.296 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: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -370.336050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.336050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.336050 (E_RNA) where: Base-Base interactions energy: -196.317 where: short stacking energy: -104.082 Base-Backbone interact. energy: 0.875 local terms energy: -174.893594 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -20.627 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: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -897.031158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.031158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.031158 (E_RNA) where: Base-Base interactions energy: -651.471 where: short stacking energy: -266.655 Base-Backbone interact. energy: 0.413 local terms energy: -245.973138 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -79.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -857.778986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.778986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.778986 (E_RNA) where: Base-Base interactions energy: -601.162 where: short stacking energy: -255.037 Base-Backbone interact. energy: -0.187 local terms energy: -256.430242 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -71.652 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: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -785.981637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.981637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.981637 (E_RNA) where: Base-Base interactions energy: -538.239 where: short stacking energy: -241.146 Base-Backbone interact. energy: -0.158 local terms energy: -247.584244 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -69.116 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: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -778.927590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.927590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.927590 (E_RNA) where: Base-Base interactions energy: -535.476 where: short stacking energy: -227.349 Base-Backbone interact. energy: -0.543 local terms energy: -242.907870 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -70.047 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: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -767.305390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.305390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.305390 (E_RNA) where: Base-Base interactions energy: -522.910 where: short stacking energy: -224.385 Base-Backbone interact. energy: -1.715 local terms energy: -242.680538 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -60.512 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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -678.601872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.601872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.601872 (E_RNA) where: Base-Base interactions energy: -456.596 where: short stacking energy: -206.921 Base-Backbone interact. energy: -0.937 local terms energy: -221.068584 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -58.748 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: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -694.856146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.856146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.856146 (E_RNA) where: Base-Base interactions energy: -460.974 where: short stacking energy: -193.747 Base-Backbone interact. energy: -1.489 local terms energy: -232.393149 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -59.876 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: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -564.367867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.367867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.367867 (E_RNA) where: Base-Base interactions energy: -375.350 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.624 local terms energy: -188.394321 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -32.811 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: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -330.620473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.620473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.620473 (E_RNA) where: Base-Base interactions energy: -181.609 where: short stacking energy: -114.096 Base-Backbone interact. energy: -0.416 local terms energy: -148.596309 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -14.426 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: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -328.117101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.117101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.117101 (E_RNA) where: Base-Base interactions energy: -184.643 where: short stacking energy: -88.792 Base-Backbone interact. energy: -1.533 local terms energy: -141.941773 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -6.399 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: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -896.725909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.725909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.725909 (E_RNA) where: Base-Base interactions energy: -643.056 where: short stacking energy: -266.169 Base-Backbone interact. energy: -1.904 local terms energy: -251.766585 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -74.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -864.318193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.318193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.318193 (E_RNA) where: Base-Base interactions energy: -602.591 where: short stacking energy: -246.774 Base-Backbone interact. energy: -1.586 local terms energy: -260.140930 where: bonds (distance) C4'-P energy: -53.274 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -68.419 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: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -809.621401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.621401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.621401 (E_RNA) where: Base-Base interactions energy: -552.050 where: short stacking energy: -237.971 Base-Backbone interact. energy: -0.703 local terms energy: -256.868646 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -70.443 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: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -764.879101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.879101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.879101 (E_RNA) where: Base-Base interactions energy: -525.358 where: short stacking energy: -233.875 Base-Backbone interact. energy: -1.506 local terms energy: -238.014729 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -50.997 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -66.407 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: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -770.417619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.417619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.417619 (E_RNA) where: Base-Base interactions energy: -536.536 where: short stacking energy: -221.622 Base-Backbone interact. energy: -2.528 local terms energy: -231.353947 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -60.908 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: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -678.255118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.255118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.255118 (E_RNA) where: Base-Base interactions energy: -447.196 where: short stacking energy: -205.919 Base-Backbone interact. energy: -2.565 local terms energy: -228.494151 where: bonds (distance) C4'-P energy: -40.882 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -61.641 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: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -686.476624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.476624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.476624 (E_RNA) where: Base-Base interactions energy: -469.341 where: short stacking energy: -204.969 Base-Backbone interact. energy: 3.062 local terms energy: -220.197546 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -54.071 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: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -548.127067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.127067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.127067 (E_RNA) where: Base-Base interactions energy: -369.655 where: short stacking energy: -142.264 Base-Backbone interact. energy: -1.180 local terms energy: -177.292297 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -25.671 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: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -367.644219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.644219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.644219 (E_RNA) where: Base-Base interactions energy: -224.613 where: short stacking energy: -108.008 Base-Backbone interact. energy: 1.706 local terms energy: -144.737814 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -17.375 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: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -283.734521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.734521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.734521 (E_RNA) where: Base-Base interactions energy: -157.265 where: short stacking energy: -100.628 Base-Backbone interact. energy: -0.469 local terms energy: -126.000641 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -4.590 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: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -899.507922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.507922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.507922 (E_RNA) where: Base-Base interactions energy: -635.154 where: short stacking energy: -262.303 Base-Backbone interact. energy: -0.187 local terms energy: -264.166935 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -78.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -865.543182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.543182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.543182 (E_RNA) where: Base-Base interactions energy: -616.647 where: short stacking energy: -248.563 Base-Backbone interact. energy: -0.773 local terms energy: -248.123686 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -65.958 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: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -820.635038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.635038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.635038 (E_RNA) where: Base-Base interactions energy: -558.574 where: short stacking energy: -247.685 Base-Backbone interact. energy: 1.077 local terms energy: -263.138634 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -72.933 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: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -788.863080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.863080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.863080 (E_RNA) where: Base-Base interactions energy: -553.214 where: short stacking energy: -235.797 Base-Backbone interact. energy: -4.134 local terms energy: -231.514546 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -61.142 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: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -740.595586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.595586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.595586 (E_RNA) where: Base-Base interactions energy: -495.368 where: short stacking energy: -219.074 Base-Backbone interact. energy: -0.496 local terms energy: -244.731564 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -43.718 tors. eta vs tors. theta energy: -62.523 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: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -691.430921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.430921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.430921 (E_RNA) where: Base-Base interactions energy: -473.405 where: short stacking energy: -192.555 Base-Backbone interact. energy: -0.256 local terms energy: -217.769493 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -50.025 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: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -652.038178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.038178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.038178 (E_RNA) where: Base-Base interactions energy: -428.938 where: short stacking energy: -198.303 Base-Backbone interact. energy: -0.524 local terms energy: -222.575670 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -51.411 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: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -556.630106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.630106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.630106 (E_RNA) where: Base-Base interactions energy: -366.206 where: short stacking energy: -164.476 Base-Backbone interact. energy: 0.505 local terms energy: -190.929470 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -38.230 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: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -430.667015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.667015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.667015 (E_RNA) where: Base-Base interactions energy: -268.838 where: short stacking energy: -130.189 Base-Backbone interact. energy: 0.696 local terms energy: -162.525340 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -21.221 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: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -307.775503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.775503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.775503 (E_RNA) where: Base-Base interactions energy: -162.908 where: short stacking energy: -90.385 Base-Backbone interact. energy: 4.168 local terms energy: -149.035272 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -11.550 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: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -885.141173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.141173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.141173 (E_RNA) where: Base-Base interactions energy: -625.848 where: short stacking energy: -248.750 Base-Backbone interact. energy: -0.343 local terms energy: -258.950946 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -71.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -855.780406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.780406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.780406 (E_RNA) where: Base-Base interactions energy: -600.176 where: short stacking energy: -243.211 Base-Backbone interact. energy: -0.616 local terms energy: -254.988202 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -73.675 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: 362 Temperature: 1.000000 Total energy: -818.014557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.014557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.014557 (E_RNA) where: Base-Base interactions energy: -574.577 where: short stacking energy: -241.081 Base-Backbone interact. energy: -3.445 local terms energy: -239.992484 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -63.281 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: 362 Temperature: 1.050000 Total energy: -797.394433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.394433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.394433 (E_RNA) where: Base-Base interactions energy: -549.462 where: short stacking energy: -234.311 Base-Backbone interact. energy: -1.074 local terms energy: -246.858564 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -65.772 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: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -731.360700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.360700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.360700 (E_RNA) where: Base-Base interactions energy: -500.153 where: short stacking energy: -209.375 Base-Backbone interact. energy: -2.621 local terms energy: -228.587086 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -60.477 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: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -719.423063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.423063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.423063 (E_RNA) where: Base-Base interactions energy: -486.129 where: short stacking energy: -217.793 Base-Backbone interact. energy: -0.863 local terms energy: -232.431975 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -62.527 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: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -663.598607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.598607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.598607 (E_RNA) where: Base-Base interactions energy: -445.789 where: short stacking energy: -195.927 Base-Backbone interact. energy: -0.119 local terms energy: -217.690380 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -56.485 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: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -575.441661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.441661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.441661 (E_RNA) where: Base-Base interactions energy: -373.679 where: short stacking energy: -168.312 Base-Backbone interact. energy: -1.526 local terms energy: -200.236573 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -40.904 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: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -440.637698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.637698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.637698 (E_RNA) where: Base-Base interactions energy: -260.599 where: short stacking energy: -118.300 Base-Backbone interact. energy: -1.505 local terms energy: -178.533263 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -22.881 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: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -335.779414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.779414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.779414 (E_RNA) where: Base-Base interactions energy: -196.486 where: short stacking energy: -103.836 Base-Backbone interact. energy: 1.357 local terms energy: -140.650454 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -14.600 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: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -887.379078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.379078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.379078 (E_RNA) where: Base-Base interactions energy: -625.138 where: short stacking energy: -254.530 Base-Backbone interact. energy: -0.299 local terms energy: -261.941966 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -77.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -872.554911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.554911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.554911 (E_RNA) where: Base-Base interactions energy: -618.817 where: short stacking energy: -260.070 Base-Backbone interact. energy: -1.592 local terms energy: -252.145676 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -55.212 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -69.577 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: 363 Temperature: 1.000000 Total energy: -788.684686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.684686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.684686 (E_RNA) where: Base-Base interactions energy: -541.509 where: short stacking energy: -234.439 Base-Backbone interact. energy: -0.243 local terms energy: -246.932634 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -53.819 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -65.773 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: 363 Temperature: 1.050000 Total energy: -756.044087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.044087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.044087 (E_RNA) where: Base-Base interactions energy: -507.922 where: short stacking energy: -237.004 Base-Backbone interact. energy: -1.645 local terms energy: -246.477204 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -70.019 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -723.566582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.566582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.566582 (E_RNA) where: Base-Base interactions energy: -504.074 where: short stacking energy: -211.459 Base-Backbone interact. energy: -0.393 local terms energy: -219.099844 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -65.009 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: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -725.578532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.578532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.578532 (E_RNA) where: Base-Base interactions energy: -493.246 where: short stacking energy: -228.677 Base-Backbone interact. energy: -0.897 local terms energy: -231.435898 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -70.527 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: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -640.308094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.308094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.308094 (E_RNA) where: Base-Base interactions energy: -426.617 where: short stacking energy: -182.815 Base-Backbone interact. energy: -1.083 local terms energy: -212.607911 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -51.548 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: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -564.601142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.601142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.601142 (E_RNA) where: Base-Base interactions energy: -373.654 where: short stacking energy: -149.652 Base-Backbone interact. energy: -0.168 local terms energy: -190.778788 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -26.970 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: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -512.037259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.037259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.037259 (E_RNA) where: Base-Base interactions energy: -307.769 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.523 local terms energy: -203.745284 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -39.874 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: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -320.933654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.933654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.933654 (E_RNA) where: Base-Base interactions energy: -190.001 where: short stacking energy: -98.550 Base-Backbone interact. energy: 1.495 local terms energy: -132.428004 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -5.460 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -903.681435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.681435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.681435 (E_RNA) where: Base-Base interactions energy: -635.484 where: short stacking energy: -255.590 Base-Backbone interact. energy: -3.239 local terms energy: -264.958253 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -78.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -872.938996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.938996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.938996 (E_RNA) where: Base-Base interactions energy: -619.353 where: short stacking energy: -250.265 Base-Backbone interact. energy: -0.261 local terms energy: -253.324949 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -66.735 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: 364 Temperature: 1.000000 Total energy: -803.703319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.703319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.703319 (E_RNA) where: Base-Base interactions energy: -557.258 where: short stacking energy: -237.539 Base-Backbone interact. energy: -0.097 local terms energy: -246.348419 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -62.903 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: 364 Temperature: 1.050000 Total energy: -781.006300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.006300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.006300 (E_RNA) where: Base-Base interactions energy: -534.847 where: short stacking energy: -240.752 Base-Backbone interact. energy: 0.247 local terms energy: -246.406135 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -78.055 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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -762.677850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.677850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.677850 (E_RNA) where: Base-Base interactions energy: -526.209 where: short stacking energy: -234.854 Base-Backbone interact. energy: -0.396 local terms energy: -236.073539 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -71.594 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: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -713.583711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.583711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.583711 (E_RNA) where: Base-Base interactions energy: -491.116 where: short stacking energy: -204.535 Base-Backbone interact. energy: -0.736 local terms energy: -221.731624 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -57.965 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: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -628.159367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.159367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.159367 (E_RNA) where: Base-Base interactions energy: -431.897 where: short stacking energy: -189.886 Base-Backbone interact. energy: -0.794 local terms energy: -195.468935 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -44.429 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: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -550.996839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.996839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.996839 (E_RNA) where: Base-Base interactions energy: -365.606 where: short stacking energy: -143.918 Base-Backbone interact. energy: -1.435 local terms energy: -183.955439 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -22.831 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: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -462.154529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.154529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.154529 (E_RNA) where: Base-Base interactions energy: -298.924 where: short stacking energy: -142.584 Base-Backbone interact. energy: -0.468 local terms energy: -162.762594 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -28.667 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: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -320.219925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.219925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.219925 (E_RNA) where: Base-Base interactions energy: -193.004 where: short stacking energy: -86.540 Base-Backbone interact. energy: -1.183 local terms energy: -126.033636 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: 6.818 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: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -900.658923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.658923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.658923 (E_RNA) where: Base-Base interactions energy: -646.147 where: short stacking energy: -259.832 Base-Backbone interact. energy: 7.458 local terms energy: -261.970723 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -76.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -861.552947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.552947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.552947 (E_RNA) where: Base-Base interactions energy: -616.616 where: short stacking energy: -255.029 Base-Backbone interact. energy: -1.377 local terms energy: -243.559857 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -61.919 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: 365 Temperature: 1.000000 Total energy: -817.909610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.909610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.909610 (E_RNA) where: Base-Base interactions energy: -571.673 where: short stacking energy: -238.044 Base-Backbone interact. energy: -1.300 local terms energy: -244.936207 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -58.621 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -61.537 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: 365 Temperature: 1.050000 Total energy: -767.600900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.600900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.600900 (E_RNA) where: Base-Base interactions energy: -529.416 where: short stacking energy: -234.694 Base-Backbone interact. energy: -0.445 local terms energy: -237.739779 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -70.375 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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -745.610776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.610776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.610776 (E_RNA) where: Base-Base interactions energy: -528.432 where: short stacking energy: -224.708 Base-Backbone interact. energy: -0.344 local terms energy: -216.834970 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -61.015 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: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -720.393011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.393011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.393011 (E_RNA) where: Base-Base interactions energy: -507.848 where: short stacking energy: -208.517 Base-Backbone interact. energy: -0.247 local terms energy: -212.298060 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -59.102 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: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -679.549878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.549878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.549878 (E_RNA) where: Base-Base interactions energy: -462.459 where: short stacking energy: -216.672 Base-Backbone interact. energy: -0.246 local terms energy: -216.845014 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -57.798 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: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -554.710988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.710988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.710988 (E_RNA) where: Base-Base interactions energy: -367.300 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.103 local terms energy: -187.308265 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -40.732 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: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -456.864548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.864548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.864548 (E_RNA) where: Base-Base interactions energy: -279.799 where: short stacking energy: -132.891 Base-Backbone interact. energy: -0.329 local terms energy: -176.736975 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -43.777 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -22.919 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: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -290.763659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.763659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.763659 (E_RNA) where: Base-Base interactions energy: -147.309 where: short stacking energy: -77.725 Base-Backbone interact. energy: -0.789 local terms energy: -142.665413 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -3.591 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: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -890.056656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.056656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.056656 (E_RNA) where: Base-Base interactions energy: -631.526 where: short stacking energy: -263.849 Base-Backbone interact. energy: 3.932 local terms energy: -262.462974 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -76.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -851.473436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.473436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.473436 (E_RNA) where: Base-Base interactions energy: -614.329 where: short stacking energy: -248.024 Base-Backbone interact. energy: -1.102 local terms energy: -236.042454 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -61.456 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: 366 Temperature: 1.000000 Total energy: -806.179446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.179446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.179446 (E_RNA) where: Base-Base interactions energy: -563.819 where: short stacking energy: -227.949 Base-Backbone interact. energy: 0.215 local terms energy: -242.575894 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -63.764 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: 366 Temperature: 1.050000 Total energy: -776.138943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.138943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.138943 (E_RNA) where: Base-Base interactions energy: -537.522 where: short stacking energy: -244.583 Base-Backbone interact. energy: -0.147 local terms energy: -238.470508 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -70.207 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: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -759.159744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.159744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.159744 (E_RNA) where: Base-Base interactions energy: -526.292 where: short stacking energy: -222.555 Base-Backbone interact. energy: -1.867 local terms energy: -231.001284 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -63.215 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: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -688.954240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.954240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.954240 (E_RNA) where: Base-Base interactions energy: -480.577 where: short stacking energy: -201.508 Base-Backbone interact. energy: -0.435 local terms energy: -207.942932 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -53.654 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: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -671.088544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.088544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.088544 (E_RNA) where: Base-Base interactions energy: -449.912 where: short stacking energy: -193.774 Base-Backbone interact. energy: 1.882 local terms energy: -223.058445 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -54.211 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: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -563.453096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.453096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.453096 (E_RNA) where: Base-Base interactions energy: -362.443 where: short stacking energy: -172.691 Base-Backbone interact. energy: -0.220 local terms energy: -200.790325 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -38.376 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: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -448.883461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.883461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.883461 (E_RNA) where: Base-Base interactions energy: -274.820 where: short stacking energy: -134.550 Base-Backbone interact. energy: -0.967 local terms energy: -173.097007 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -27.748 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: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -338.206382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.206382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.206382 (E_RNA) where: Base-Base interactions energy: -190.253 where: short stacking energy: -99.279 Base-Backbone interact. energy: -1.994 local terms energy: -145.959050 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -3.355 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: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -899.515033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.515033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.515033 (E_RNA) where: Base-Base interactions energy: -631.099 where: short stacking energy: -271.779 Base-Backbone interact. energy: 0.817 local terms energy: -269.233186 where: bonds (distance) C4'-P energy: -54.033 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -59.861 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -75.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -859.482463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.482463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.482463 (E_RNA) where: Base-Base interactions energy: -619.110 where: short stacking energy: -239.327 Base-Backbone interact. energy: -0.345 local terms energy: -240.027721 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -58.320 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: 367 Temperature: 1.000000 Total energy: -814.640250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.640250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.640250 (E_RNA) where: Base-Base interactions energy: -568.522 where: short stacking energy: -245.149 Base-Backbone interact. energy: -0.964 local terms energy: -245.154204 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -66.080 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: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -773.707591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.707591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.707591 (E_RNA) where: Base-Base interactions energy: -522.370 where: short stacking energy: -234.825 Base-Backbone interact. energy: -0.509 local terms energy: -250.828366 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -70.317 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: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -750.948349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.948349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.948349 (E_RNA) where: Base-Base interactions energy: -531.454 where: short stacking energy: -238.611 Base-Backbone interact. energy: -0.398 local terms energy: -219.096648 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -70.194 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: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -671.198307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.198307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.198307 (E_RNA) where: Base-Base interactions energy: -452.653 where: short stacking energy: -202.640 Base-Backbone interact. energy: -1.297 local terms energy: -217.248441 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -50.704 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: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -630.955745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.955745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.955745 (E_RNA) where: Base-Base interactions energy: -419.503 where: short stacking energy: -187.837 Base-Backbone interact. energy: 0.788 local terms energy: -212.241590 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -48.142 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -62.001 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: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -568.635971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.635971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.635971 (E_RNA) where: Base-Base interactions energy: -382.433 where: short stacking energy: -174.787 Base-Backbone interact. energy: 0.022 local terms energy: -186.225001 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -43.866 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: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -437.751468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.751468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.751468 (E_RNA) where: Base-Base interactions energy: -266.754 where: short stacking energy: -122.558 Base-Backbone interact. energy: -0.319 local terms energy: -170.678555 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -19.211 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: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -420.888955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.888955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.888955 (E_RNA) where: Base-Base interactions energy: -252.986 where: short stacking energy: -122.766 Base-Backbone interact. energy: -1.059 local terms energy: -166.843802 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -15.223 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: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -896.367410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.367410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.367410 (E_RNA) where: Base-Base interactions energy: -635.350 where: short stacking energy: -260.316 Base-Backbone interact. energy: 0.942 local terms energy: -261.960164 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -77.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -847.684850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.684850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.684850 (E_RNA) where: Base-Base interactions energy: -589.152 where: short stacking energy: -216.943 Base-Backbone interact. energy: -1.640 local terms energy: -256.892690 where: bonds (distance) C4'-P energy: -56.240 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -58.712 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: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -790.022720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.022720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.022720 (E_RNA) where: Base-Base interactions energy: -544.058 where: short stacking energy: -238.957 Base-Backbone interact. energy: -1.124 local terms energy: -244.840587 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -68.148 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: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -764.230319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.230319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.230319 (E_RNA) where: Base-Base interactions energy: -532.057 where: short stacking energy: -220.974 Base-Backbone interact. energy: 0.417 local terms energy: -232.591067 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -59.166 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: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -753.238312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.238312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.238312 (E_RNA) where: Base-Base interactions energy: -521.976 where: short stacking energy: -235.332 Base-Backbone interact. energy: -0.312 local terms energy: -230.950238 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -70.352 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: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -691.522713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.522713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.522713 (E_RNA) where: Base-Base interactions energy: -484.289 where: short stacking energy: -192.357 Base-Backbone interact. energy: 2.109 local terms energy: -209.342661 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -47.820 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: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -648.365397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.365397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.365397 (E_RNA) where: Base-Base interactions energy: -429.682 where: short stacking energy: -202.962 Base-Backbone interact. energy: -1.622 local terms energy: -217.061431 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -54.663 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: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -577.773165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.773165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.773165 (E_RNA) where: Base-Base interactions energy: -387.926 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.739 local terms energy: -189.107861 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -32.813 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: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -484.822677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.822677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.822677 (E_RNA) where: Base-Base interactions energy: -314.068 where: short stacking energy: -142.793 Base-Backbone interact. energy: 0.360 local terms energy: -171.114283 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -23.771 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: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -449.919106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.919106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.919106 (E_RNA) where: Base-Base interactions energy: -287.286 where: short stacking energy: -126.786 Base-Backbone interact. energy: -0.970 local terms energy: -161.662546 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -23.707 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: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -885.573623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.573623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.573623 (E_RNA) where: Base-Base interactions energy: -623.088 where: short stacking energy: -252.067 Base-Backbone interact. energy: -0.661 local terms energy: -261.823661 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -67.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -847.236358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.236358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.236358 (E_RNA) where: Base-Base interactions energy: -600.971 where: short stacking energy: -244.508 Base-Backbone interact. energy: -2.531 local terms energy: -243.734546 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -68.988 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: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -793.841166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.841166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.841166 (E_RNA) where: Base-Base interactions energy: -530.431 where: short stacking energy: -238.209 Base-Backbone interact. energy: -0.256 local terms energy: -263.153268 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -72.716 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: 369 Temperature: 1.050000 Total energy: -769.962143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.962143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.962143 (E_RNA) where: Base-Base interactions energy: -521.559 where: short stacking energy: -235.844 Base-Backbone interact. energy: -0.426 local terms energy: -247.976905 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -66.715 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: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -783.023029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.023029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.023029 (E_RNA) where: Base-Base interactions energy: -535.919 where: short stacking energy: -214.443 Base-Backbone interact. energy: -1.620 local terms energy: -245.483166 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -60.764 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: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -625.509230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.509230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.509230 (E_RNA) where: Base-Base interactions energy: -416.688 where: short stacking energy: -202.735 Base-Backbone interact. energy: 0.015 local terms energy: -208.836773 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -47.893 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: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -622.186829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.186829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.186829 (E_RNA) where: Base-Base interactions energy: -418.480 where: short stacking energy: -181.866 Base-Backbone interact. energy: -1.165 local terms energy: -202.542079 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -43.110 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: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -478.428712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.428712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.428712 (E_RNA) where: Base-Base interactions energy: -286.823 where: short stacking energy: -138.756 Base-Backbone interact. energy: -0.488 local terms energy: -191.117299 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -27.601 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: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -508.983397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.983397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.983397 (E_RNA) where: Base-Base interactions energy: -327.330 where: short stacking energy: -148.952 Base-Backbone interact. energy: 1.995 local terms energy: -183.647781 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -28.788 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: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -427.837508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.837508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.837508 (E_RNA) where: Base-Base interactions energy: -265.817 where: short stacking energy: -122.493 Base-Backbone interact. energy: -0.647 local terms energy: -161.373835 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -19.580 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: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -858.850268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.850268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.850268 (E_RNA) where: Base-Base interactions energy: -592.724 where: short stacking energy: -241.638 Base-Backbone interact. energy: -2.625 local terms energy: -263.501140 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -66.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -872.603416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.603416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.603416 (E_RNA) where: Base-Base interactions energy: -603.242 where: short stacking energy: -252.342 Base-Backbone interact. energy: -1.430 local terms energy: -267.932233 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -73.704 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: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -792.147614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.147614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.147614 (E_RNA) where: Base-Base interactions energy: -543.768 where: short stacking energy: -236.554 Base-Backbone interact. energy: -0.305 local terms energy: -248.074392 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -71.796 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: 370 Temperature: 1.050000 Total energy: -796.013187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.013187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.013187 (E_RNA) where: Base-Base interactions energy: -544.725 where: short stacking energy: -235.972 Base-Backbone interact. energy: -0.153 local terms energy: -251.134482 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -57.374 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -68.778 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: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -778.492107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.492107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.492107 (E_RNA) where: Base-Base interactions energy: -532.589 where: short stacking energy: -218.005 Base-Backbone interact. energy: -1.084 local terms energy: -244.818874 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -61.999 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: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -609.369918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.369918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.369918 (E_RNA) where: Base-Base interactions energy: -392.960 where: short stacking energy: -196.582 Base-Backbone interact. energy: -2.440 local terms energy: -213.970113 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -45.452 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: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -667.103546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.103546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.103546 (E_RNA) where: Base-Base interactions energy: -435.361 where: short stacking energy: -189.681 Base-Backbone interact. energy: -1.416 local terms energy: -230.327099 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -56.877 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: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -473.535605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.535605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.535605 (E_RNA) where: Base-Base interactions energy: -294.600 where: short stacking energy: -144.248 Base-Backbone interact. energy: -0.191 local terms energy: -178.744930 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -22.755 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: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -416.878416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.878416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.878416 (E_RNA) where: Base-Base interactions energy: -243.438 where: short stacking energy: -123.978 Base-Backbone interact. energy: -0.840 local terms energy: -172.600149 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -27.395 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: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -503.128674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.128674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.128674 (E_RNA) where: Base-Base interactions energy: -336.049 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.162 local terms energy: -166.917192 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -25.163 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: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -882.020064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.020064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.020064 (E_RNA) where: Base-Base interactions energy: -634.843 where: short stacking energy: -248.641 Base-Backbone interact. energy: -0.699 local terms energy: -246.478647 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -70.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -875.623734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.623734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.623734 (E_RNA) where: Base-Base interactions energy: -612.620 where: short stacking energy: -251.980 Base-Backbone interact. energy: -2.073 local terms energy: -260.931400 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -74.075 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: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -787.483234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.483234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.483234 (E_RNA) where: Base-Base interactions energy: -525.170 where: short stacking energy: -230.719 Base-Backbone interact. energy: -0.807 local terms energy: -261.505889 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -70.646 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: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -771.938480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.938480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.938480 (E_RNA) where: Base-Base interactions energy: -537.746 where: short stacking energy: -213.373 Base-Backbone interact. energy: -2.257 local terms energy: -231.935732 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -61.210 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: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -769.881457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.881457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.881457 (E_RNA) where: Base-Base interactions energy: -524.056 where: short stacking energy: -225.676 Base-Backbone interact. energy: -0.284 local terms energy: -245.540522 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -71.495 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: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -684.219057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.219057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.219057 (E_RNA) where: Base-Base interactions energy: -479.312 where: short stacking energy: -196.409 Base-Backbone interact. energy: 0.006 local terms energy: -204.913756 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -44.906 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: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -601.469997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.469997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.469997 (E_RNA) where: Base-Base interactions energy: -419.623 where: short stacking energy: -190.225 Base-Backbone interact. energy: -0.674 local terms energy: -181.172484 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -47.486 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: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -442.663157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.663157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.663157 (E_RNA) where: Base-Base interactions energy: -270.415 where: short stacking energy: -133.482 Base-Backbone interact. energy: -0.848 local terms energy: -171.400377 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -17.268 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: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -472.586168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.586168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.586168 (E_RNA) where: Base-Base interactions energy: -302.202 where: short stacking energy: -140.705 Base-Backbone interact. energy: -0.216 local terms energy: -170.167881 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -34.285 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: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -535.844474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.844474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.844474 (E_RNA) where: Base-Base interactions energy: -353.985 where: short stacking energy: -149.999 Base-Backbone interact. energy: 4.857 local terms energy: -186.716302 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -33.501 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: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -899.521012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.521012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.521012 (E_RNA) where: Base-Base interactions energy: -641.651 where: short stacking energy: -251.988 Base-Backbone interact. energy: 1.552 local terms energy: -259.421512 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -50.104 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -72.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -850.522179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.522179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.522179 (E_RNA) where: Base-Base interactions energy: -607.556 where: short stacking energy: -240.300 Base-Backbone interact. energy: 0.305 local terms energy: -243.271689 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -71.340 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: 372 Temperature: 1.000000 Total energy: -810.641747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.641747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.641747 (E_RNA) where: Base-Base interactions energy: -569.252 where: short stacking energy: -248.278 Base-Backbone interact. energy: 0.312 local terms energy: -241.701575 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -65.841 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: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -763.020223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.020223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.020223 (E_RNA) where: Base-Base interactions energy: -506.733 where: short stacking energy: -226.064 Base-Backbone interact. energy: -0.155 local terms energy: -256.131322 where: bonds (distance) C4'-P energy: -51.762 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -66.178 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: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -761.380767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.380767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.380767 (E_RNA) where: Base-Base interactions energy: -523.622 where: short stacking energy: -226.843 Base-Backbone interact. energy: -0.418 local terms energy: -237.340305 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -68.160 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: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -666.887402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.887402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.887402 (E_RNA) where: Base-Base interactions energy: -457.644 where: short stacking energy: -202.249 Base-Backbone interact. energy: 0.160 local terms energy: -209.403113 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -63.835 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: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -470.702781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.702781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.702781 (E_RNA) where: Base-Base interactions energy: -270.816 where: short stacking energy: -141.286 Base-Backbone interact. energy: -0.998 local terms energy: -198.889605 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -31.568 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: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -587.391799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.391799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391799 (E_RNA) where: Base-Base interactions energy: -399.028 where: short stacking energy: -193.239 Base-Backbone interact. energy: -0.960 local terms energy: -187.403407 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -44.823 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: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -510.920351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.920351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.920351 (E_RNA) where: Base-Base interactions energy: -324.127 where: short stacking energy: -158.111 Base-Backbone interact. energy: -1.017 local terms energy: -185.776813 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -35.978 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: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -438.709788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.709788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.709788 (E_RNA) where: Base-Base interactions energy: -287.484 where: short stacking energy: -122.295 Base-Backbone interact. energy: 0.305 local terms energy: -151.530731 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -19.899 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: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -888.830113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.830113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.830113 (E_RNA) where: Base-Base interactions energy: -647.302 where: short stacking energy: -259.909 Base-Backbone interact. energy: 1.530 local terms energy: -243.058098 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -53.739 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -70.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -866.679580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.679580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.679580 (E_RNA) where: Base-Base interactions energy: -603.693 where: short stacking energy: -247.818 Base-Backbone interact. energy: 0.566 local terms energy: -263.552813 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -71.870 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: 373 Temperature: 1.000000 Total energy: -803.648579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.648579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.648579 (E_RNA) where: Base-Base interactions energy: -558.341 where: short stacking energy: -240.585 Base-Backbone interact. energy: -0.923 local terms energy: -244.384985 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -66.599 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: 373 Temperature: 1.050000 Total energy: -803.165109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.165109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.165109 (E_RNA) where: Base-Base interactions energy: -564.507 where: short stacking energy: -258.205 Base-Backbone interact. energy: -0.055 local terms energy: -238.603151 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -72.804 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: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -766.157082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.157082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.157082 (E_RNA) where: Base-Base interactions energy: -523.781 where: short stacking energy: -235.757 Base-Backbone interact. energy: -0.175 local terms energy: -242.200946 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -64.976 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: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -669.886389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.886389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.886389 (E_RNA) where: Base-Base interactions energy: -472.185 where: short stacking energy: -201.852 Base-Backbone interact. energy: -1.010 local terms energy: -196.691773 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -52.297 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: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -513.389897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.389897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.389897 (E_RNA) where: Base-Base interactions energy: -306.493 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.407 local terms energy: -206.489603 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -38.985 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: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -576.913219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.913219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.913219 (E_RNA) where: Base-Base interactions energy: -386.434 where: short stacking energy: -182.439 Base-Backbone interact. energy: -0.344 local terms energy: -190.135144 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -49.716 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: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -522.677503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.677503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.677503 (E_RNA) where: Base-Base interactions energy: -349.680 where: short stacking energy: -150.340 Base-Backbone interact. energy: 0.612 local terms energy: -173.609099 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -26.420 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: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -444.460913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.460913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.460913 (E_RNA) where: Base-Base interactions energy: -288.721 where: short stacking energy: -120.461 Base-Backbone interact. energy: 2.018 local terms energy: -157.758117 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -26.217 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: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -874.992820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.992820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.992820 (E_RNA) where: Base-Base interactions energy: -613.192 where: short stacking energy: -245.604 Base-Backbone interact. energy: -0.629 local terms energy: -261.171714 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -66.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -882.647005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.647005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.647005 (E_RNA) where: Base-Base interactions energy: -627.000 where: short stacking energy: -246.265 Base-Backbone interact. energy: -0.986 local terms energy: -254.660959 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -73.306 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: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -796.357210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.357210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.357210 (E_RNA) where: Base-Base interactions energy: -546.112 where: short stacking energy: -250.813 Base-Backbone interact. energy: -1.028 local terms energy: -249.216982 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -64.855 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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -774.384424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.384424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.384424 (E_RNA) where: Base-Base interactions energy: -545.290 where: short stacking energy: -215.256 Base-Backbone interact. energy: 5.230 local terms energy: -234.324769 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -60.206 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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -693.093863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.093863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.093863 (E_RNA) where: Base-Base interactions energy: -484.988 where: short stacking energy: -206.231 Base-Backbone interact. energy: -0.204 local terms energy: -207.901780 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -52.202 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: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -723.256570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.256570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.256570 (E_RNA) where: Base-Base interactions energy: -501.581 where: short stacking energy: -210.483 Base-Backbone interact. energy: -0.509 local terms energy: -221.166731 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -57.133 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: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -646.818534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.818534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.818534 (E_RNA) where: Base-Base interactions energy: -447.245 where: short stacking energy: -201.750 Base-Backbone interact. energy: -2.305 local terms energy: -197.268207 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -44.326 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: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -500.227511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.227511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.227511 (E_RNA) where: Base-Base interactions energy: -319.289 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.934 local terms energy: -180.005410 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -42.775 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: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -536.286413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.286413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.286413 (E_RNA) where: Base-Base interactions energy: -354.897 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.868 local terms energy: -180.521709 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -32.505 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: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -452.494019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.494019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.494019 (E_RNA) where: Base-Base interactions energy: -270.321 where: short stacking energy: -120.002 Base-Backbone interact. energy: 1.581 local terms energy: -183.753866 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -53.588 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -20.859 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: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -868.239695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.239695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.239695 (E_RNA) where: Base-Base interactions energy: -610.449 where: short stacking energy: -244.545 Base-Backbone interact. energy: 0.345 local terms energy: -258.135393 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -67.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -881.954104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.954104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.954104 (E_RNA) where: Base-Base interactions energy: -626.754 where: short stacking energy: -252.748 Base-Backbone interact. energy: 0.653 local terms energy: -255.853637 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -73.711 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: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -798.918461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.918461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.918461 (E_RNA) where: Base-Base interactions energy: -539.020 where: short stacking energy: -224.487 Base-Backbone interact. energy: -0.322 local terms energy: -259.576257 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -72.896 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: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -790.786465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.786465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.786465 (E_RNA) where: Base-Base interactions energy: -542.398 where: short stacking energy: -229.496 Base-Backbone interact. energy: 0.222 local terms energy: -248.610952 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -65.955 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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -729.928995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.928995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.928995 (E_RNA) where: Base-Base interactions energy: -499.951 where: short stacking energy: -227.628 Base-Backbone interact. energy: 0.114 local terms energy: -230.091830 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -67.143 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: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -700.460337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.460337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.460337 (E_RNA) where: Base-Base interactions energy: -478.896 where: short stacking energy: -212.906 Base-Backbone interact. energy: -0.566 local terms energy: -220.998395 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -56.895 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: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -612.311171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.311171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.311171 (E_RNA) where: Base-Base interactions energy: -392.048 where: short stacking energy: -191.592 Base-Backbone interact. energy: -1.024 local terms energy: -219.239614 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -51.127 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: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -580.251299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.251299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.251299 (E_RNA) where: Base-Base interactions energy: -378.370 where: short stacking energy: -174.633 Base-Backbone interact. energy: -0.147 local terms energy: -201.734529 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -38.500 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: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -500.234915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.234915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.234915 (E_RNA) where: Base-Base interactions energy: -308.065 where: short stacking energy: -150.728 Base-Backbone interact. energy: -1.110 local terms energy: -191.059540 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -37.645 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: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -420.902815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.902815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.902815 (E_RNA) where: Base-Base interactions energy: -263.200 where: short stacking energy: -130.436 Base-Backbone interact. energy: 0.059 local terms energy: -157.761115 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -26.344 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: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -876.947660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.947660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.947660 (E_RNA) where: Base-Base interactions energy: -628.978 where: short stacking energy: -248.097 Base-Backbone interact. energy: -2.149 local terms energy: -245.821030 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -74.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -830.578603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.578603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.578603 (E_RNA) where: Base-Base interactions energy: -578.620 where: short stacking energy: -222.570 Base-Backbone interact. energy: -0.798 local terms energy: -251.161109 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -69.043 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: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -779.916983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.916983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.916983 (E_RNA) where: Base-Base interactions energy: -524.437 where: short stacking energy: -217.892 Base-Backbone interact. energy: -1.578 local terms energy: -253.901777 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -52.788 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -73.311 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: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -756.289046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.289046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.289046 (E_RNA) where: Base-Base interactions energy: -522.701 where: short stacking energy: -215.863 Base-Backbone interact. energy: 0.123 local terms energy: -233.711085 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -58.301 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: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -747.729260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.729260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.729260 (E_RNA) where: Base-Base interactions energy: -506.853 where: short stacking energy: -224.422 Base-Backbone interact. energy: -0.348 local terms energy: -240.527915 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -64.090 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: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -710.181938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.181938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.181938 (E_RNA) where: Base-Base interactions energy: -493.177 where: short stacking energy: -201.017 Base-Backbone interact. energy: -0.826 local terms energy: -216.179277 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -53.684 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: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -575.917868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.917868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.917868 (E_RNA) where: Base-Base interactions energy: -382.869 where: short stacking energy: -170.670 Base-Backbone interact. energy: 0.123 local terms energy: -193.171920 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -32.058 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: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -591.104291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.104291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.104291 (E_RNA) where: Base-Base interactions energy: -389.325 where: short stacking energy: -189.971 Base-Backbone interact. energy: -1.208 local terms energy: -200.571013 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -55.259 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: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -445.387921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.387921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.387921 (E_RNA) where: Base-Base interactions energy: -280.139 where: short stacking energy: -131.640 Base-Backbone interact. energy: -0.868 local terms energy: -164.380987 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -21.642 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: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -426.541992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.541992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.541992 (E_RNA) where: Base-Base interactions energy: -253.362 where: short stacking energy: -117.058 Base-Backbone interact. energy: -0.690 local terms energy: -172.489605 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -29.357 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: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -895.032095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.032095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.032095 (E_RNA) where: Base-Base interactions energy: -625.932 where: short stacking energy: -243.232 Base-Backbone interact. energy: -1.572 local terms energy: -267.527935 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -56.426 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -74.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -839.693725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.693725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.693725 (E_RNA) where: Base-Base interactions energy: -605.861 where: short stacking energy: -223.473 Base-Backbone interact. energy: -0.699 local terms energy: -233.134027 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -69.480 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: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -810.304245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.304245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.304245 (E_RNA) where: Base-Base interactions energy: -551.827 where: short stacking energy: -234.864 Base-Backbone interact. energy: 1.120 local terms energy: -259.597340 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -73.670 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: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -760.512895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.512895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.512895 (E_RNA) where: Base-Base interactions energy: -518.308 where: short stacking energy: -221.989 Base-Backbone interact. energy: -0.178 local terms energy: -242.026705 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -68.868 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: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -729.401239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.401239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.401239 (E_RNA) where: Base-Base interactions energy: -492.694 where: short stacking energy: -197.556 Base-Backbone interact. energy: -2.343 local terms energy: -234.364264 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -59.047 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: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -710.292810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.292810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.292810 (E_RNA) where: Base-Base interactions energy: -471.702 where: short stacking energy: -200.411 Base-Backbone interact. energy: -1.417 local terms energy: -237.173818 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -68.096 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: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -578.219787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.219787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.219787 (E_RNA) where: Base-Base interactions energy: -385.366 where: short stacking energy: -172.257 Base-Backbone interact. energy: -1.378 local terms energy: -191.475690 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -35.943 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: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -567.561715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.561715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.561715 (E_RNA) where: Base-Base interactions energy: -373.089 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.183 local terms energy: -194.289196 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -38.082 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -430.178123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.178123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.178123 (E_RNA) where: Base-Base interactions energy: -252.606 where: short stacking energy: -124.807 Base-Backbone interact. energy: -0.648 local terms energy: -176.923858 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -32.208 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: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -422.888195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.888195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.888195 (E_RNA) where: Base-Base interactions energy: -251.187 where: short stacking energy: -126.334 Base-Backbone interact. energy: -0.845 local terms energy: -170.855599 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -26.217 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: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -893.827754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.827754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.827754 (E_RNA) where: Base-Base interactions energy: -632.029 where: short stacking energy: -253.767 Base-Backbone interact. energy: 3.376 local terms energy: -265.174516 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -77.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -844.973603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.973603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.973603 (E_RNA) where: Base-Base interactions energy: -603.732 where: short stacking energy: -230.222 Base-Backbone interact. energy: -1.798 local terms energy: -239.444459 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -63.125 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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -794.710763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.710763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.710763 (E_RNA) where: Base-Base interactions energy: -533.770 where: short stacking energy: -238.885 Base-Backbone interact. energy: -0.039 local terms energy: -260.902393 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -70.650 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: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -764.811128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.811128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.811128 (E_RNA) where: Base-Base interactions energy: -520.496 where: short stacking energy: -232.873 Base-Backbone interact. energy: -2.811 local terms energy: -241.504443 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -61.782 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: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -720.022348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.022348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.022348 (E_RNA) where: Base-Base interactions energy: -499.429 where: short stacking energy: -215.921 Base-Backbone interact. energy: 0.453 local terms energy: -221.046775 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -58.667 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: 378 Temperature: 1.150000 Total energy: -724.796545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.796545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.796545 (E_RNA) where: Base-Base interactions energy: -498.912 where: short stacking energy: -200.588 Base-Backbone interact. energy: -1.415 local terms energy: -224.469857 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -59.228 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: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -577.077577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.077577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.077577 (E_RNA) where: Base-Base interactions energy: -378.283 where: short stacking energy: -168.816 Base-Backbone interact. energy: 0.294 local terms energy: -199.089189 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -36.055 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: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -595.137056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.137056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.137056 (E_RNA) where: Base-Base interactions energy: -388.856 where: short stacking energy: -176.707 Base-Backbone interact. energy: 0.634 local terms energy: -206.914939 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -39.200 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: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -512.413071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.413071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.413071 (E_RNA) where: Base-Base interactions energy: -326.515 where: short stacking energy: -155.493 Base-Backbone interact. energy: -1.953 local terms energy: -183.945207 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -29.562 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: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -404.755520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.755520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.755520 (E_RNA) where: Base-Base interactions energy: -257.089 where: short stacking energy: -122.323 Base-Backbone interact. energy: 2.174 local terms energy: -149.840408 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -11.250 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: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -894.166658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.166658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.166658 (E_RNA) where: Base-Base interactions energy: -639.840 where: short stacking energy: -262.022 Base-Backbone interact. energy: -1.531 local terms energy: -252.795356 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -73.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -842.373162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.373162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.373162 (E_RNA) where: Base-Base interactions energy: -595.660 where: short stacking energy: -233.507 Base-Backbone interact. energy: -2.953 local terms energy: -243.759647 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -62.267 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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -802.329065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.329065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.329065 (E_RNA) where: Base-Base interactions energy: -551.480 where: short stacking energy: -230.213 Base-Backbone interact. energy: -0.480 local terms energy: -250.369219 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -65.597 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: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -767.078566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.078566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.078566 (E_RNA) where: Base-Base interactions energy: -525.505 where: short stacking energy: -231.289 Base-Backbone interact. energy: -0.450 local terms energy: -241.122729 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -67.473 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: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -753.568917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.568917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.568917 (E_RNA) where: Base-Base interactions energy: -528.348 where: short stacking energy: -228.588 Base-Backbone interact. energy: 2.418 local terms energy: -227.638820 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -58.514 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: 379 Temperature: 1.150000 Total energy: -730.430911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.430911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.430911 (E_RNA) where: Base-Base interactions energy: -528.574 where: short stacking energy: -225.581 Base-Backbone interact. energy: 3.202 local terms energy: -205.059273 where: bonds (distance) C4'-P energy: -34.432 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -59.700 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: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -569.669303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.669303 (E_RNA) where: Base-Base interactions energy: -383.666 where: short stacking energy: -175.318 Base-Backbone interact. energy: 0.331 local terms energy: -186.334682 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -34.778 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: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -507.131799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.131799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.131799 (E_RNA) where: Base-Base interactions energy: -336.238 where: short stacking energy: -126.181 Base-Backbone interact. energy: -0.567 local terms energy: -170.327420 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -25.196 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: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -585.507631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.507631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.507631 (E_RNA) where: Base-Base interactions energy: -386.229 where: short stacking energy: -175.064 Base-Backbone interact. energy: 0.269 local terms energy: -199.547059 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.924 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: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -393.445419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.445419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.445419 (E_RNA) where: Base-Base interactions energy: -225.990 where: short stacking energy: -114.618 Base-Backbone interact. energy: -0.077 local terms energy: -167.378687 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -13.495 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: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -892.069313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.069313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.069313 (E_RNA) where: Base-Base interactions energy: -630.767 where: short stacking energy: -246.317 Base-Backbone interact. energy: -1.189 local terms energy: -260.113347 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -59.171 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -73.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -862.309064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.309064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.309064 (E_RNA) where: Base-Base interactions energy: -604.056 where: short stacking energy: -241.093 Base-Backbone interact. energy: -1.610 local terms energy: -256.643602 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -71.544 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: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -785.250062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.250062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.250062 (E_RNA) where: Base-Base interactions energy: -536.174 where: short stacking energy: -233.037 Base-Backbone interact. energy: -0.958 local terms energy: -248.118186 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -66.373 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: 380 Temperature: 1.050000 Total energy: -767.665962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.665962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.665962 (E_RNA) where: Base-Base interactions energy: -533.865 where: short stacking energy: -224.528 Base-Backbone interact. energy: -1.452 local terms energy: -232.348983 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -61.041 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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -748.624988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.624988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.624988 (E_RNA) where: Base-Base interactions energy: -513.674 where: short stacking energy: -219.050 Base-Backbone interact. energy: -0.457 local terms energy: -234.493911 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -63.744 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: 380 Temperature: 1.150000 Total energy: -690.625802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.625802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.625802 (E_RNA) where: Base-Base interactions energy: -468.196 where: short stacking energy: -191.158 Base-Backbone interact. energy: -0.945 local terms energy: -221.485224 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -58.136 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: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -573.019781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.019781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.019781 (E_RNA) where: Base-Base interactions energy: -393.433 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.571 local terms energy: -179.016071 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -36.150 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: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -506.565779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.565779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.565779 (E_RNA) where: Base-Base interactions energy: -342.178 where: short stacking energy: -145.723 Base-Backbone interact. energy: -0.425 local terms energy: -163.962292 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -25.163 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -549.970758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.970758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.970758 (E_RNA) where: Base-Base interactions energy: -368.016 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.904 local terms energy: -181.050788 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -38.578 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: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -378.159540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.159540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.159540 (E_RNA) where: Base-Base interactions energy: -215.745 where: short stacking energy: -101.802 Base-Backbone interact. energy: -1.300 local terms energy: -161.115233 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -11.423 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: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -902.280912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.280912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.280912 (E_RNA) where: Base-Base interactions energy: -643.517 where: short stacking energy: -252.298 Base-Backbone interact. energy: 0.225 local terms energy: -258.989342 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -74.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -860.715919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.715919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.715919 (E_RNA) where: Base-Base interactions energy: -615.684 where: short stacking energy: -233.980 Base-Backbone interact. energy: -2.953 local terms energy: -242.078901 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -69.521 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: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -779.871880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.871880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.871880 (E_RNA) where: Base-Base interactions energy: -540.916 where: short stacking energy: -223.419 Base-Backbone interact. energy: -1.583 local terms energy: -237.373647 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -57.395 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: 381 Temperature: 1.050000 Total energy: -781.256267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.256267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.256267 (E_RNA) where: Base-Base interactions energy: -556.579 where: short stacking energy: -232.072 Base-Backbone interact. energy: -0.128 local terms energy: -224.549535 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -64.356 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: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -742.094815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.094815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.094815 (E_RNA) where: Base-Base interactions energy: -514.912 where: short stacking energy: -224.393 Base-Backbone interact. energy: -0.245 local terms energy: -226.937788 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -64.960 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: 381 Temperature: 1.150000 Total energy: -676.487700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.487700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.487700 (E_RNA) where: Base-Base interactions energy: -462.533 where: short stacking energy: -191.304 Base-Backbone interact. energy: -0.738 local terms energy: -213.216882 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -44.301 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: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -590.555022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.555022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.555022 (E_RNA) where: Base-Base interactions energy: -396.292 where: short stacking energy: -175.069 Base-Backbone interact. energy: -2.699 local terms energy: -191.564412 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -37.075 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: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -590.747277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.747277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.747277 (E_RNA) where: Base-Base interactions energy: -391.584 where: short stacking energy: -178.963 Base-Backbone interact. energy: -1.457 local terms energy: -197.706437 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -41.278 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: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -449.246872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.246872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.246872 (E_RNA) where: Base-Base interactions energy: -291.655 where: short stacking energy: -134.801 Base-Backbone interact. energy: -1.445 local terms energy: -156.146122 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -22.307 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: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -396.787029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.787029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.787029 (E_RNA) where: Base-Base interactions energy: -232.705 where: short stacking energy: -101.934 Base-Backbone interact. energy: -0.439 local terms energy: -163.643128 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -19.361 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: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -890.087056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.087056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.087056 (E_RNA) where: Base-Base interactions energy: -635.777 where: short stacking energy: -247.835 Base-Backbone interact. energy: -1.800 local terms energy: -252.510540 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -69.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -867.227437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.227437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.227437 (E_RNA) where: Base-Base interactions energy: -622.337 where: short stacking energy: -238.316 Base-Backbone interact. energy: 1.239 local terms energy: -246.129272 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -66.106 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: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -810.815537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.815537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.815537 (E_RNA) where: Base-Base interactions energy: -555.691 where: short stacking energy: -238.820 Base-Backbone interact. energy: -0.356 local terms energy: -254.768712 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -68.731 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: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -771.701358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.701358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.701358 (E_RNA) where: Base-Base interactions energy: -532.436 where: short stacking energy: -228.246 Base-Backbone interact. energy: -0.588 local terms energy: -238.676791 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -64.875 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: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -693.948838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.948838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.948838 (E_RNA) where: Base-Base interactions energy: -479.581 where: short stacking energy: -201.574 Base-Backbone interact. energy: -1.251 local terms energy: -213.117310 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -51.352 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: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -721.162324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.162324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.162324 (E_RNA) where: Base-Base interactions energy: -503.988 where: short stacking energy: -216.522 Base-Backbone interact. energy: -0.446 local terms energy: -216.728441 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -59.054 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: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -631.155113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.155113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.155113 (E_RNA) where: Base-Base interactions energy: -412.059 where: short stacking energy: -187.330 Base-Backbone interact. energy: 0.627 local terms energy: -219.723069 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -46.761 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: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -589.338967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.338967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.338967 (E_RNA) where: Base-Base interactions energy: -389.772 where: short stacking energy: -177.893 Base-Backbone interact. energy: -0.298 local terms energy: -199.268508 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -44.391 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: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -430.551034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.551034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.551034 (E_RNA) where: Base-Base interactions energy: -289.209 where: short stacking energy: -130.557 Base-Backbone interact. energy: 0.057 local terms energy: -141.399113 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -14.799 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: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -437.271396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.271396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.271396 (E_RNA) where: Base-Base interactions energy: -265.053 where: short stacking energy: -137.239 Base-Backbone interact. energy: -1.342 local terms energy: -170.875967 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -29.986 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -883.552964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.552964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.552964 (E_RNA) where: Base-Base interactions energy: -619.017 where: short stacking energy: -246.529 Base-Backbone interact. energy: -2.569 local terms energy: -261.967886 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -76.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -819.705767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.705767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.705767 (E_RNA) where: Base-Base interactions energy: -573.822 where: short stacking energy: -254.707 Base-Backbone interact. energy: -1.239 local terms energy: -244.644588 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -70.340 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: 383 Temperature: 1.000000 Total energy: -828.317089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.317089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.317089 (E_RNA) where: Base-Base interactions energy: -578.790 where: short stacking energy: -229.648 Base-Backbone interact. energy: -1.258 local terms energy: -248.269510 where: bonds (distance) C4'-P energy: -49.303 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -65.847 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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -763.697038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.697038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.697038 (E_RNA) where: Base-Base interactions energy: -528.616 where: short stacking energy: -219.421 Base-Backbone interact. energy: -1.155 local terms energy: -233.925915 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -56.492 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: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -690.204715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.204715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.204715 (E_RNA) where: Base-Base interactions energy: -476.617 where: short stacking energy: -201.572 Base-Backbone interact. energy: -1.236 local terms energy: -212.351451 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -48.136 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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -737.894013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.894013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.894013 (E_RNA) where: Base-Base interactions energy: -517.743 where: short stacking energy: -220.639 Base-Backbone interact. energy: -0.232 local terms energy: -219.918134 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -63.793 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: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -660.179868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.179868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.179868 (E_RNA) where: Base-Base interactions energy: -449.536 where: short stacking energy: -196.305 Base-Backbone interact. energy: 0.253 local terms energy: -210.897098 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -44.973 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: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -579.070675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.070675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.070675 (E_RNA) where: Base-Base interactions energy: -390.571 where: short stacking energy: -182.527 Base-Backbone interact. energy: 3.653 local terms energy: -192.152862 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -49.637 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: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -451.078909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.078909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.078909 (E_RNA) where: Base-Base interactions energy: -280.569 where: short stacking energy: -131.074 Base-Backbone interact. energy: -0.587 local terms energy: -169.923375 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -30.219 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: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -444.237105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.237105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.237105 (E_RNA) where: Base-Base interactions energy: -280.039 where: short stacking energy: -152.989 Base-Backbone interact. energy: -1.609 local terms energy: -162.589763 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -35.185 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: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -888.223752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.223752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.223752 (E_RNA) where: Base-Base interactions energy: -633.043 where: short stacking energy: -250.266 Base-Backbone interact. energy: -1.890 local terms energy: -253.289970 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -69.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -826.099817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.099817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.099817 (E_RNA) where: Base-Base interactions energy: -581.191 where: short stacking energy: -252.209 Base-Backbone interact. energy: -0.496 local terms energy: -244.413133 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -70.114 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: 384 Temperature: 1.000000 Total energy: -830.247011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.247011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.247011 (E_RNA) where: Base-Base interactions energy: -582.398 where: short stacking energy: -236.008 Base-Backbone interact. energy: -1.879 local terms energy: -245.969967 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -65.401 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: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -769.798351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.798351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.798351 (E_RNA) where: Base-Base interactions energy: -531.582 where: short stacking energy: -216.301 Base-Backbone interact. energy: -1.350 local terms energy: -236.865837 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -60.593 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: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -717.287216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.287216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.287216 (E_RNA) where: Base-Base interactions energy: -484.688 where: short stacking energy: -215.375 Base-Backbone interact. energy: 0.169 local terms energy: -232.768028 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -63.630 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: 384 Temperature: 1.150000 Total energy: -671.169198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.169198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.169198 (E_RNA) where: Base-Base interactions energy: -465.871 where: short stacking energy: -191.886 Base-Backbone interact. energy: -0.757 local terms energy: -204.541337 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -48.132 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: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -658.276105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.276105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.276105 (E_RNA) where: Base-Base interactions energy: -452.280 where: short stacking energy: -203.522 Base-Backbone interact. energy: -2.594 local terms energy: -203.401920 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -49.712 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: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -562.814136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.814136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.814136 (E_RNA) where: Base-Base interactions energy: -359.427 where: short stacking energy: -170.962 Base-Backbone interact. energy: -1.072 local terms energy: -202.315100 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -39.773 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: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -421.763098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.763098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.763098 (E_RNA) where: Base-Base interactions energy: -264.015 where: short stacking energy: -129.050 Base-Backbone interact. energy: 0.180 local terms energy: -157.928193 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -13.954 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: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -422.026042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.026042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.026042 (E_RNA) where: Base-Base interactions energy: -275.668 where: short stacking energy: -117.117 Base-Backbone interact. energy: 3.781 local terms energy: -150.139171 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -21.316 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: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -885.478287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.478287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.478287 (E_RNA) where: Base-Base interactions energy: -631.458 where: short stacking energy: -256.146 Base-Backbone interact. energy: -1.990 local terms energy: -252.030165 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -74.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -843.854102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.854102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.854102 (E_RNA) where: Base-Base interactions energy: -601.957 where: short stacking energy: -232.143 Base-Backbone interact. energy: -0.825 local terms energy: -241.072244 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -58.945 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: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -821.030304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.030304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.030304 (E_RNA) where: Base-Base interactions energy: -560.085 where: short stacking energy: -243.287 Base-Backbone interact. energy: -1.078 local terms energy: -259.866807 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -67.660 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -735.570446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.570446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.570446 (E_RNA) where: Base-Base interactions energy: -492.608 where: short stacking energy: -210.901 Base-Backbone interact. energy: -0.616 local terms energy: -242.346840 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -53.446 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: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -718.700329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.700329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.700329 (E_RNA) where: Base-Base interactions energy: -500.660 where: short stacking energy: -214.586 Base-Backbone interact. energy: -0.806 local terms energy: -217.234535 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -65.960 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: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -650.633440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.633440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.633440 (E_RNA) where: Base-Base interactions energy: -419.814 where: short stacking energy: -197.284 Base-Backbone interact. energy: -1.524 local terms energy: -229.295175 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -57.963 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: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -627.051106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.051106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.051106 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.630 local terms energy: -196.318007 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -41.230 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: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -560.119618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.119618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.119618 (E_RNA) where: Base-Base interactions energy: -365.930 where: short stacking energy: -161.372 Base-Backbone interact. energy: 1.889 local terms energy: -196.079145 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -41.424 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: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -434.718652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.718652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.718652 (E_RNA) where: Base-Base interactions energy: -269.056 where: short stacking energy: -132.302 Base-Backbone interact. energy: -1.528 local terms energy: -164.134772 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -29.145 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: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -377.483741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.483741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.483741 (E_RNA) where: Base-Base interactions energy: -226.854 where: short stacking energy: -108.161 Base-Backbone interact. energy: -1.522 local terms energy: -149.108569 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -8.852 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: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -859.955443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.955443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.955443 (E_RNA) where: Base-Base interactions energy: -606.300 where: short stacking energy: -223.965 Base-Backbone interact. energy: -3.504 local terms energy: -250.151688 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -55.152 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -62.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -884.411592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.411592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.411592 (E_RNA) where: Base-Base interactions energy: -614.873 where: short stacking energy: -241.828 Base-Backbone interact. energy: -0.916 local terms energy: -268.622659 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -59.026 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -73.072 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: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -812.747918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.747918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.747918 (E_RNA) where: Base-Base interactions energy: -557.672 where: short stacking energy: -247.979 Base-Backbone interact. energy: -0.623 local terms energy: -254.453607 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -74.143 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: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -809.519066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.519066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.519066 (E_RNA) where: Base-Base interactions energy: -557.429 where: short stacking energy: -240.158 Base-Backbone interact. energy: -0.466 local terms energy: -251.624444 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -69.064 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: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -740.677000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.677000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.677000 (E_RNA) where: Base-Base interactions energy: -499.698 where: short stacking energy: -209.381 Base-Backbone interact. energy: -1.097 local terms energy: -239.881886 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -64.361 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: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -655.298800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.298800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.298800 (E_RNA) where: Base-Base interactions energy: -440.334 where: short stacking energy: -209.789 Base-Backbone interact. energy: -1.121 local terms energy: -213.843332 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -49.243 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: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -640.685638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.685638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.685638 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -186.700 Base-Backbone interact. energy: -2.401 local terms energy: -198.418084 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -40.031 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: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -535.032941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.032941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.032941 (E_RNA) where: Base-Base interactions energy: -343.706 where: short stacking energy: -151.485 Base-Backbone interact. energy: 3.809 local terms energy: -195.136027 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -39.047 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: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -464.345079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.345079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.345079 (E_RNA) where: Base-Base interactions energy: -285.777 where: short stacking energy: -137.135 Base-Backbone interact. energy: -0.578 local terms energy: -177.989384 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -29.064 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: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -389.415773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.415773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.415773 (E_RNA) where: Base-Base interactions energy: -233.897 where: short stacking energy: -101.817 Base-Backbone interact. energy: -1.618 local terms energy: -153.901528 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -3.696 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: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -864.090973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.090973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.090973 (E_RNA) where: Base-Base interactions energy: -612.415 where: short stacking energy: -240.525 Base-Backbone interact. energy: -0.792 local terms energy: -250.884044 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -54.561 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -70.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -878.423870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.423870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.423870 (E_RNA) where: Base-Base interactions energy: -617.196 where: short stacking energy: -252.931 Base-Backbone interact. energy: -1.625 local terms energy: -259.602998 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -50.939 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -76.122 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: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -823.414158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.414158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.414158 (E_RNA) where: Base-Base interactions energy: -565.712 where: short stacking energy: -247.866 Base-Backbone interact. energy: -0.045 local terms energy: -257.657550 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -76.815 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: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -747.483126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.483126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.483126 (E_RNA) where: Base-Base interactions energy: -516.434 where: short stacking energy: -221.353 Base-Backbone interact. energy: -1.206 local terms energy: -229.843033 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -46.432 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -64.050 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: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -748.772074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.772074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.772074 (E_RNA) where: Base-Base interactions energy: -512.585 where: short stacking energy: -227.279 Base-Backbone interact. energy: -0.190 local terms energy: -235.997919 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -68.576 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: 387 Temperature: 1.150000 Total energy: -668.615882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.615882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.615882 (E_RNA) where: Base-Base interactions energy: -453.991 where: short stacking energy: -189.900 Base-Backbone interact. energy: -1.188 local terms energy: -213.437061 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -47.423 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -41.042 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: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -633.665345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.665345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.665345 (E_RNA) where: Base-Base interactions energy: -417.103 where: short stacking energy: -190.630 Base-Backbone interact. energy: -1.402 local terms energy: -215.160743 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -51.905 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: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -518.827757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.827757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.827757 (E_RNA) where: Base-Base interactions energy: -325.915 where: short stacking energy: -142.678 Base-Backbone interact. energy: 0.599 local terms energy: -193.512411 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -34.237 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: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -443.277582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.277582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.277582 (E_RNA) where: Base-Base interactions energy: -268.240 where: short stacking energy: -121.462 Base-Backbone interact. energy: -1.427 local terms energy: -173.611409 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -30.647 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: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -448.610761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.610761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.610761 (E_RNA) where: Base-Base interactions energy: -278.733 where: short stacking energy: -125.895 Base-Backbone interact. energy: -0.337 local terms energy: -169.540668 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -31.824 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: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -904.547928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.547928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.547928 (E_RNA) where: Base-Base interactions energy: -633.062 where: short stacking energy: -257.803 Base-Backbone interact. energy: -0.745 local terms energy: -270.741590 where: bonds (distance) C4'-P energy: -55.689 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -58.819 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -78.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -852.074014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.074014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.074014 (E_RNA) where: Base-Base interactions energy: -611.539 where: short stacking energy: -241.860 Base-Backbone interact. energy: -1.389 local terms energy: -239.146138 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -39.253 tors. eta vs tors. theta energy: -69.280 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: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -821.385719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.385719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.385719 (E_RNA) where: Base-Base interactions energy: -572.938 where: short stacking energy: -252.528 Base-Backbone interact. energy: -2.073 local terms energy: -246.374940 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -72.227 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: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -769.836660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.836660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.836660 (E_RNA) where: Base-Base interactions energy: -530.105 where: short stacking energy: -222.340 Base-Backbone interact. energy: -0.746 local terms energy: -238.985299 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -65.356 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: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -749.601925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.601925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.601925 (E_RNA) where: Base-Base interactions energy: -526.499 where: short stacking energy: -236.564 Base-Backbone interact. energy: -0.438 local terms energy: -222.664899 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -66.946 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: 388 Temperature: 1.150000 Total energy: -646.149660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.149660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.149660 (E_RNA) where: Base-Base interactions energy: -443.558 where: short stacking energy: -181.806 Base-Backbone interact. energy: -2.249 local terms energy: -200.342706 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -40.245 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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -637.241170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.241170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.241170 (E_RNA) where: Base-Base interactions energy: -419.072 where: short stacking energy: -185.410 Base-Backbone interact. energy: -0.165 local terms energy: -218.003812 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -43.624 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: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -525.504165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.504165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.504165 (E_RNA) where: Base-Base interactions energy: -342.922 where: short stacking energy: -157.920 Base-Backbone interact. energy: 3.297 local terms energy: -185.879035 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -36.548 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: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -453.697012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.697012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.697012 (E_RNA) where: Base-Base interactions energy: -280.603 where: short stacking energy: -135.956 Base-Backbone interact. energy: -1.184 local terms energy: -171.909699 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -20.755 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: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -424.028139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.028139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.028139 (E_RNA) where: Base-Base interactions energy: -261.922 where: short stacking energy: -129.686 Base-Backbone interact. energy: 0.122 local terms energy: -162.228040 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -18.944 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: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -884.245373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.245373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.245373 (E_RNA) where: Base-Base interactions energy: -635.114 where: short stacking energy: -262.083 Base-Backbone interact. energy: 0.404 local terms energy: -249.535259 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -73.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -832.323701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.323701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.323701 (E_RNA) where: Base-Base interactions energy: -570.194 where: short stacking energy: -256.341 Base-Backbone interact. energy: -0.789 local terms energy: -261.341168 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -76.084 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: 389 Temperature: 1.000000 Total energy: -822.579055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.579055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.579055 (E_RNA) where: Base-Base interactions energy: -586.136 where: short stacking energy: -240.727 Base-Backbone interact. energy: -0.382 local terms energy: -236.061298 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -67.812 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: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -763.147583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.147583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.147583 (E_RNA) where: Base-Base interactions energy: -511.564 where: short stacking energy: -227.447 Base-Backbone interact. energy: -0.304 local terms energy: -251.279674 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -63.519 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: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -740.183917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.183917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.183917 (E_RNA) where: Base-Base interactions energy: -489.450 where: short stacking energy: -212.894 Base-Backbone interact. energy: -1.012 local terms energy: -249.721823 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -63.209 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: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -639.312473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.312473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.312473 (E_RNA) where: Base-Base interactions energy: -425.853 where: short stacking energy: -186.994 Base-Backbone interact. energy: -0.650 local terms energy: -212.808910 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -51.048 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: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -595.204232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.204232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.204232 (E_RNA) where: Base-Base interactions energy: -399.538 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.866 local terms energy: -194.800108 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -46.861 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: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -523.179790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.179790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.179790 (E_RNA) where: Base-Base interactions energy: -343.681 where: short stacking energy: -153.550 Base-Backbone interact. energy: -0.980 local terms energy: -178.518901 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -32.082 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: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -475.307223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.307223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.307223 (E_RNA) where: Base-Base interactions energy: -304.079 where: short stacking energy: -140.776 Base-Backbone interact. energy: -0.828 local terms energy: -170.401073 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -22.019 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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -419.119104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.119104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.119104 (E_RNA) where: Base-Base interactions energy: -247.359 where: short stacking energy: -104.720 Base-Backbone interact. energy: -1.956 local terms energy: -169.803621 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -24.876 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: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -899.139017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.139017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.139017 (E_RNA) where: Base-Base interactions energy: -630.932 where: short stacking energy: -265.547 Base-Backbone interact. energy: -1.708 local terms energy: -266.499196 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -76.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -838.155323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.155323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.155323 (E_RNA) where: Base-Base interactions energy: -571.841 where: short stacking energy: -261.836 Base-Backbone interact. energy: 0.431 local terms energy: -266.745405 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -78.872 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: 390 Temperature: 1.000000 Total energy: -842.405164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.405164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.405164 (E_RNA) where: Base-Base interactions energy: -602.536 where: short stacking energy: -243.578 Base-Backbone interact. energy: -1.266 local terms energy: -238.603572 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -66.502 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: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -767.726983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.726983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.726983 (E_RNA) where: Base-Base interactions energy: -530.433 where: short stacking energy: -228.987 Base-Backbone interact. energy: -1.713 local terms energy: -235.581287 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -64.767 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: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -757.024107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.024107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.024107 (E_RNA) where: Base-Base interactions energy: -530.064 where: short stacking energy: -221.490 Base-Backbone interact. energy: -0.189 local terms energy: -226.771138 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -64.998 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: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -644.200687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.200687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.200687 (E_RNA) where: Base-Base interactions energy: -431.202 where: short stacking energy: -188.117 Base-Backbone interact. energy: -0.343 local terms energy: -212.655581 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -51.098 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: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -580.325631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.325631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.325631 (E_RNA) where: Base-Base interactions energy: -390.822 where: short stacking energy: -167.240 Base-Backbone interact. energy: 0.481 local terms energy: -189.984775 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -34.296 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: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -511.432922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.432922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.432922 (E_RNA) where: Base-Base interactions energy: -334.843 where: short stacking energy: -145.077 Base-Backbone interact. energy: -2.053 local terms energy: -174.537569 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -20.936 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: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -451.724741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.724741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.724741 (E_RNA) where: Base-Base interactions energy: -291.392 where: short stacking energy: -129.417 Base-Backbone interact. energy: -0.200 local terms energy: -160.133431 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -22.016 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: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -466.427820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.427820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.427820 (E_RNA) where: Base-Base interactions energy: -304.281 where: short stacking energy: -156.895 Base-Backbone interact. energy: 0.025 local terms energy: -162.171651 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -33.072 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: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -886.424251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.424251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.424251 (E_RNA) where: Base-Base interactions energy: -621.621 where: short stacking energy: -259.624 Base-Backbone interact. energy: -1.442 local terms energy: -263.361102 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -58.237 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -75.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -854.807925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.807925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.807925 (E_RNA) where: Base-Base interactions energy: -588.040 where: short stacking energy: -237.071 Base-Backbone interact. energy: -0.916 local terms energy: -265.851822 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -65.988 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: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -820.045196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.045196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.045196 (E_RNA) where: Base-Base interactions energy: -571.717 where: short stacking energy: -253.576 Base-Backbone interact. energy: -0.100 local terms energy: -248.227745 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -56.060 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -73.189 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: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -756.802605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.802605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.802605 (E_RNA) where: Base-Base interactions energy: -520.480 where: short stacking energy: -229.317 Base-Backbone interact. energy: 3.278 local terms energy: -239.600174 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -59.838 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: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -742.983035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.983035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.983035 (E_RNA) where: Base-Base interactions energy: -510.727 where: short stacking energy: -224.746 Base-Backbone interact. energy: -1.564 local terms energy: -230.692079 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -65.087 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: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -648.906405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.906405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.906405 (E_RNA) where: Base-Base interactions energy: -440.105 where: short stacking energy: -185.951 Base-Backbone interact. energy: -0.988 local terms energy: -207.813154 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -52.215 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: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -627.916653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.916653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.916653 (E_RNA) where: Base-Base interactions energy: -414.540 where: short stacking energy: -179.181 Base-Backbone interact. energy: -0.600 local terms energy: -212.776202 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -49.379 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -44.044 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: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -467.479044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.479044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.479044 (E_RNA) where: Base-Base interactions energy: -277.431 where: short stacking energy: -130.864 Base-Backbone interact. energy: 0.206 local terms energy: -190.253998 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -26.611 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: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -490.691387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.691387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.691387 (E_RNA) where: Base-Base interactions energy: -323.858 where: short stacking energy: -127.980 Base-Backbone interact. energy: 1.347 local terms energy: -168.180858 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -21.914 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: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -426.213789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.213789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.213789 (E_RNA) where: Base-Base interactions energy: -261.565 where: short stacking energy: -107.095 Base-Backbone interact. energy: 1.213 local terms energy: -165.861911 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -15.357 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -889.179348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.179348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.179348 (E_RNA) where: Base-Base interactions energy: -625.700 where: short stacking energy: -255.568 Base-Backbone interact. energy: -1.313 local terms energy: -262.167263 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -73.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -855.654885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.654885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.654885 (E_RNA) where: Base-Base interactions energy: -600.379 where: short stacking energy: -246.219 Base-Backbone interact. energy: 0.719 local terms energy: -255.994593 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -70.452 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: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -826.968132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.968132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.968132 (E_RNA) where: Base-Base interactions energy: -575.454 where: short stacking energy: -257.986 Base-Backbone interact. energy: -0.377 local terms energy: -251.137168 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -71.317 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: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -764.364269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.364269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.364269 (E_RNA) where: Base-Base interactions energy: -517.232 where: short stacking energy: -232.463 Base-Backbone interact. energy: -0.392 local terms energy: -246.739917 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -71.218 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: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -747.365884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.365884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.365884 (E_RNA) where: Base-Base interactions energy: -531.778 where: short stacking energy: -235.293 Base-Backbone interact. energy: -0.958 local terms energy: -214.630381 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -58.378 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: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -677.788929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.788929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.788929 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -212.841 Base-Backbone interact. energy: -0.285 local terms energy: -243.358667 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -67.267 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: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -673.856811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.856811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.856811 (E_RNA) where: Base-Base interactions energy: -464.365 where: short stacking energy: -194.838 Base-Backbone interact. energy: 1.820 local terms energy: -211.311387 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -48.517 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: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -529.125446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.125446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.125446 (E_RNA) where: Base-Base interactions energy: -368.653 where: short stacking energy: -171.544 Base-Backbone interact. energy: 0.013 local terms energy: -160.485700 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -31.280 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: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -501.570349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.570349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.570349 (E_RNA) where: Base-Base interactions energy: -323.545 where: short stacking energy: -156.113 Base-Backbone interact. energy: -1.141 local terms energy: -176.883719 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -27.676 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: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -424.617925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.617925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.617925 (E_RNA) where: Base-Base interactions energy: -265.597 where: short stacking energy: -103.168 Base-Backbone interact. energy: -1.466 local terms energy: -157.554732 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -21.987 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: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -884.762741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.762741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.762741 (E_RNA) where: Base-Base interactions energy: -625.758 where: short stacking energy: -254.644 Base-Backbone interact. energy: -2.560 local terms energy: -256.444328 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -75.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -868.539651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.539651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.539651 (E_RNA) where: Base-Base interactions energy: -613.154 where: short stacking energy: -235.642 Base-Backbone interact. energy: -0.551 local terms energy: -254.834764 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -70.479 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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -809.175168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.175168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.175168 (E_RNA) where: Base-Base interactions energy: -566.039 where: short stacking energy: -264.983 Base-Backbone interact. energy: 0.703 local terms energy: -243.839554 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -76.740 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: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -781.015436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.015436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.015436 (E_RNA) where: Base-Base interactions energy: -534.860 where: short stacking energy: -229.621 Base-Backbone interact. energy: -3.719 local terms energy: -242.436959 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -66.747 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: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -734.455612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.455612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.455612 (E_RNA) where: Base-Base interactions energy: -511.455 where: short stacking energy: -201.837 Base-Backbone interact. energy: -0.898 local terms energy: -222.102004 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -57.358 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: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -664.187641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.187641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.187641 (E_RNA) where: Base-Base interactions energy: -440.486 where: short stacking energy: -205.340 Base-Backbone interact. energy: -0.871 local terms energy: -222.830700 where: bonds (distance) C4'-P energy: -48.980 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -58.400 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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -698.286026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.286026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.286026 (E_RNA) where: Base-Base interactions energy: -497.053 where: short stacking energy: -204.451 Base-Backbone interact. energy: -1.942 local terms energy: -199.290915 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -50.852 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: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -544.472739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.472739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.472739 (E_RNA) where: Base-Base interactions energy: -345.735 where: short stacking energy: -170.142 Base-Backbone interact. energy: 0.758 local terms energy: -199.495886 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -45.676 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: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -479.111617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.111617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.111617 (E_RNA) where: Base-Base interactions energy: -312.003 where: short stacking energy: -141.947 Base-Backbone interact. energy: 0.043 local terms energy: -167.150894 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -20.169 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: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -444.567308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.567308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.567308 (E_RNA) where: Base-Base interactions energy: -281.851 where: short stacking energy: -134.687 Base-Backbone interact. energy: 0.433 local terms energy: -163.149724 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -27.632 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: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -887.295292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.295292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.295292 (E_RNA) where: Base-Base interactions energy: -629.698 where: short stacking energy: -257.315 Base-Backbone interact. energy: -1.834 local terms energy: -255.762907 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -842.826932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.826932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.826932 (E_RNA) where: Base-Base interactions energy: -596.611 where: short stacking energy: -248.362 Base-Backbone interact. energy: -0.405 local terms energy: -245.810214 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -67.362 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: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -835.151112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.151112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.151112 (E_RNA) where: Base-Base interactions energy: -564.893 where: short stacking energy: -268.705 Base-Backbone interact. energy: -1.876 local terms energy: -268.381481 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -84.512 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: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -771.066225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.066225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.066225 (E_RNA) where: Base-Base interactions energy: -525.543 where: short stacking energy: -219.577 Base-Backbone interact. energy: -0.489 local terms energy: -245.034278 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -68.371 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: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -682.093924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.093924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.093924 (E_RNA) where: Base-Base interactions energy: -458.358 where: short stacking energy: -196.285 Base-Backbone interact. energy: -0.819 local terms energy: -222.916903 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -51.638 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: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -721.722920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.722920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.722920 (E_RNA) where: Base-Base interactions energy: -505.888 where: short stacking energy: -208.332 Base-Backbone interact. energy: -0.497 local terms energy: -215.338773 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -59.800 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: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -661.347259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.347259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.347259 (E_RNA) where: Base-Base interactions energy: -469.330 where: short stacking energy: -198.681 Base-Backbone interact. energy: 1.454 local terms energy: -193.470961 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -45.360 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: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -594.926545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.926545 (E_RNA) where: Base-Base interactions energy: -394.694 where: short stacking energy: -179.727 Base-Backbone interact. energy: -1.051 local terms energy: -199.181478 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -37.453 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: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -504.419303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.419303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.419303 (E_RNA) where: Base-Base interactions energy: -309.746 where: short stacking energy: -137.070 Base-Backbone interact. energy: -0.770 local terms energy: -193.903286 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -26.600 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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -452.795268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.795268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.795268 (E_RNA) where: Base-Base interactions energy: -283.212 where: short stacking energy: -122.162 Base-Backbone interact. energy: -0.220 local terms energy: -169.363275 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -30.446 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: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -877.061518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.061518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.061518 (E_RNA) where: Base-Base interactions energy: -620.085 where: short stacking energy: -248.200 Base-Backbone interact. energy: -2.277 local terms energy: -254.699838 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -73.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -833.002768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.002768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.002768 (E_RNA) where: Base-Base interactions energy: -559.933 where: short stacking energy: -266.804 Base-Backbone interact. energy: 0.079 local terms energy: -273.147926 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -80.676 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: 395 Temperature: 1.000000 Total energy: -816.394095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.394095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.394095 (E_RNA) where: Base-Base interactions energy: -586.623 where: short stacking energy: -243.783 Base-Backbone interact. energy: -1.131 local terms energy: -228.639700 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -63.661 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: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -761.196760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.196760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.196760 (E_RNA) where: Base-Base interactions energy: -527.621 where: short stacking energy: -233.031 Base-Backbone interact. energy: -1.611 local terms energy: -231.965442 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -62.802 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: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -691.949184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.949184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.949184 (E_RNA) where: Base-Base interactions energy: -463.067 where: short stacking energy: -202.851 Base-Backbone interact. energy: 1.424 local terms energy: -230.306021 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -55.718 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: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -719.192319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.192319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.192319 (E_RNA) where: Base-Base interactions energy: -511.471 where: short stacking energy: -212.233 Base-Backbone interact. energy: -0.321 local terms energy: -207.401139 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -61.334 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: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -655.895520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.895520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.895520 (E_RNA) where: Base-Base interactions energy: -449.666 where: short stacking energy: -191.510 Base-Backbone interact. energy: 0.452 local terms energy: -206.681837 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -52.028 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: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -577.895646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.895646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.895646 (E_RNA) where: Base-Base interactions energy: -371.764 where: short stacking energy: -161.587 Base-Backbone interact. energy: 0.692 local terms energy: -206.823985 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -40.733 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: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -510.666265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.666265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.666265 (E_RNA) where: Base-Base interactions energy: -337.135 where: short stacking energy: -142.153 Base-Backbone interact. energy: -0.433 local terms energy: -173.098486 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -26.122 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: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -449.314581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.314581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.314581 (E_RNA) where: Base-Base interactions energy: -281.841 where: short stacking energy: -133.772 Base-Backbone interact. energy: 1.412 local terms energy: -168.885606 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -23.534 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: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -887.424711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.424711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.424711 (E_RNA) where: Base-Base interactions energy: -620.962 where: short stacking energy: -251.128 Base-Backbone interact. energy: -0.889 local terms energy: -265.573229 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -57.805 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -74.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -842.474029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.474029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.474029 (E_RNA) where: Base-Base interactions energy: -566.092 where: short stacking energy: -251.052 Base-Backbone interact. energy: -0.342 local terms energy: -276.039634 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -43.182 tors. eta vs tors. theta energy: -72.877 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: 396 Temperature: 1.000000 Total energy: -858.473294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.473294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.473294 (E_RNA) where: Base-Base interactions energy: -601.368 where: short stacking energy: -239.364 Base-Backbone interact. energy: -0.922 local terms energy: -256.183037 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -67.848 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: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -748.460742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.460742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.460742 (E_RNA) where: Base-Base interactions energy: -517.122 where: short stacking energy: -221.966 Base-Backbone interact. energy: -1.725 local terms energy: -229.613072 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -49.805 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -64.991 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: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -728.095620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.095620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.095620 (E_RNA) where: Base-Base interactions energy: -504.282 where: short stacking energy: -218.701 Base-Backbone interact. energy: 0.341 local terms energy: -224.154260 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -64.346 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: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -670.137319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.137319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.137319 (E_RNA) where: Base-Base interactions energy: -436.422 where: short stacking energy: -197.306 Base-Backbone interact. energy: -1.813 local terms energy: -231.902616 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -53.549 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: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -684.986775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.986775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.986775 (E_RNA) where: Base-Base interactions energy: -483.509 where: short stacking energy: -205.197 Base-Backbone interact. energy: 0.297 local terms energy: -201.774474 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -47.575 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: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -567.837110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.837110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.837110 (E_RNA) where: Base-Base interactions energy: -378.211 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.257 local terms energy: -189.368853 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -39.828 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: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -511.634429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.634429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.634429 (E_RNA) where: Base-Base interactions energy: -351.915 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.848 local terms energy: -158.871176 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -32.697 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: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -454.082121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.082121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.082121 (E_RNA) where: Base-Base interactions energy: -277.883 where: short stacking energy: -127.771 Base-Backbone interact. energy: 0.746 local terms energy: -176.945097 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -30.061 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: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -885.291223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.291223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.291223 (E_RNA) where: Base-Base interactions energy: -630.554 where: short stacking energy: -261.530 Base-Backbone interact. energy: -0.027 local terms energy: -254.710381 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -72.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -858.891191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.891191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.891191 (E_RNA) where: Base-Base interactions energy: -613.302 where: short stacking energy: -225.666 Base-Backbone interact. energy: -2.823 local terms energy: -242.766510 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -63.177 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: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -831.012996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.012996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.012996 (E_RNA) where: Base-Base interactions energy: -564.534 where: short stacking energy: -266.660 Base-Backbone interact. energy: -0.889 local terms energy: -265.590548 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -77.749 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: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -764.174727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.174727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.174727 (E_RNA) where: Base-Base interactions energy: -516.213 where: short stacking energy: -233.728 Base-Backbone interact. energy: -0.683 local terms energy: -247.278922 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -63.013 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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -752.751145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.751145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.751145 (E_RNA) where: Base-Base interactions energy: -516.923 where: short stacking energy: -210.504 Base-Backbone interact. energy: -1.081 local terms energy: -234.747528 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -62.205 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: 397 Temperature: 1.150000 Total energy: -725.513574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.513574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.513574 (E_RNA) where: Base-Base interactions energy: -497.185 where: short stacking energy: -202.599 Base-Backbone interact. energy: -2.599 local terms energy: -225.730030 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -60.339 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: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -633.405631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.405631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.405631 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -187.510 Base-Backbone interact. energy: 0.507 local terms energy: -216.872401 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -50.753 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: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -593.729033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.729033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.729033 (E_RNA) where: Base-Base interactions energy: -397.439 where: short stacking energy: -171.175 Base-Backbone interact. energy: 0.066 local terms energy: -196.355542 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -51.072 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: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -493.399254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.399254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.399254 (E_RNA) where: Base-Base interactions energy: -304.220 where: short stacking energy: -134.736 Base-Backbone interact. energy: -0.828 local terms energy: -188.351260 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -30.975 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: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -426.359975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.359975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.359975 (E_RNA) where: Base-Base interactions energy: -270.165 where: short stacking energy: -120.818 Base-Backbone interact. energy: 1.982 local terms energy: -158.176758 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -19.151 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: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -885.087838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.087838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.087838 (E_RNA) where: Base-Base interactions energy: -620.379 where: short stacking energy: -245.100 Base-Backbone interact. energy: -2.209 local terms energy: -262.499706 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -40.616 tors. eta vs tors. theta energy: -73.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -874.775411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.775411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.775411 (E_RNA) where: Base-Base interactions energy: -604.416 where: short stacking energy: -238.865 Base-Backbone interact. energy: -0.836 local terms energy: -269.523061 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -74.737 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: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -811.506834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.506834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.506834 (E_RNA) where: Base-Base interactions energy: -571.204 where: short stacking energy: -240.494 Base-Backbone interact. energy: -0.648 local terms energy: -239.654596 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -70.142 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: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -758.868415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.868415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.868415 (E_RNA) where: Base-Base interactions energy: -522.410 where: short stacking energy: -233.884 Base-Backbone interact. energy: -0.061 local terms energy: -236.397337 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -65.196 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -758.462890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.462890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.462890 (E_RNA) where: Base-Base interactions energy: -517.311 where: short stacking energy: -218.498 Base-Backbone interact. energy: -0.715 local terms energy: -240.437525 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -67.825 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: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -720.127025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.127025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.127025 (E_RNA) where: Base-Base interactions energy: -488.059 where: short stacking energy: -209.739 Base-Backbone interact. energy: -0.531 local terms energy: -231.536591 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -59.228 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: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -598.339936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.339936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.339936 (E_RNA) where: Base-Base interactions energy: -399.155 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.179 local terms energy: -199.006167 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -44.203 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: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -607.353461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.353461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.353461 (E_RNA) where: Base-Base interactions energy: -386.430 where: short stacking energy: -182.497 Base-Backbone interact. energy: -1.862 local terms energy: -219.060806 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -47.082 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: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -508.286909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.286909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.286909 (E_RNA) where: Base-Base interactions energy: -339.535 where: short stacking energy: -147.636 Base-Backbone interact. energy: 2.334 local terms energy: -171.085446 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -28.737 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: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -449.532077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.532077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.532077 (E_RNA) where: Base-Base interactions energy: -288.444 where: short stacking energy: -149.648 Base-Backbone interact. energy: -0.661 local terms energy: -160.426604 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -37.084 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: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -892.630350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.630350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.630350 (E_RNA) where: Base-Base interactions energy: -624.249 where: short stacking energy: -257.676 Base-Backbone interact. energy: 1.132 local terms energy: -269.513285 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -73.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -865.355523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.355523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.355523 (E_RNA) where: Base-Base interactions energy: -603.673 where: short stacking energy: -239.737 Base-Backbone interact. energy: -1.374 local terms energy: -260.308142 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -75.151 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: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -811.614006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.614006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.614006 (E_RNA) where: Base-Base interactions energy: -565.059 where: short stacking energy: -250.287 Base-Backbone interact. energy: -0.079 local terms energy: -246.475811 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -77.617 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: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -750.534700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.534700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.534700 (E_RNA) where: Base-Base interactions energy: -505.722 where: short stacking energy: -221.597 Base-Backbone interact. energy: -2.235 local terms energy: -242.577228 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -66.039 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: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -749.152283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.152283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.152283 (E_RNA) where: Base-Base interactions energy: -505.791 where: short stacking energy: -206.187 Base-Backbone interact. energy: -0.719 local terms energy: -242.642297 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -65.135 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: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -738.122551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.122551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.122551 (E_RNA) where: Base-Base interactions energy: -512.030 where: short stacking energy: -223.465 Base-Backbone interact. energy: -0.713 local terms energy: -225.379200 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -63.707 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: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -603.399793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.399793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.399793 (E_RNA) where: Base-Base interactions energy: -395.920 where: short stacking energy: -179.872 Base-Backbone interact. energy: -0.793 local terms energy: -206.687154 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -46.321 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: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -539.269300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.269300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.269300 (E_RNA) where: Base-Base interactions energy: -352.450 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.356 local terms energy: -186.463774 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -33.892 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: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -582.716557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.716557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.716557 (E_RNA) where: Base-Base interactions energy: -394.716 where: short stacking energy: -177.784 Base-Backbone interact. energy: 0.240 local terms energy: -188.240911 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -42.766 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: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -441.906401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.906401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.906401 (E_RNA) where: Base-Base interactions energy: -272.967 where: short stacking energy: -131.831 Base-Backbone interact. energy: 1.346 local terms energy: -170.285806 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -21.739 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: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -887.958207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.958207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.958207 (E_RNA) where: Base-Base interactions energy: -624.471 where: short stacking energy: -252.916 Base-Backbone interact. energy: -0.501 local terms energy: -262.986727 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -54.597 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -72.669 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: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -861.528212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.528212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.528212 (E_RNA) where: Base-Base interactions energy: -595.357 where: short stacking energy: -239.112 Base-Backbone interact. energy: 0.566 local terms energy: -266.737261 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -67.987 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: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -809.092427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.092427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.092427 (E_RNA) where: Base-Base interactions energy: -556.513 where: short stacking energy: -249.377 Base-Backbone interact. energy: -0.679 local terms energy: -251.900526 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -74.522 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: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -759.731267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.731267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.731267 (E_RNA) where: Base-Base interactions energy: -522.948 where: short stacking energy: -231.660 Base-Backbone interact. energy: 1.139 local terms energy: -237.922818 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -71.234 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: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -720.527803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.527803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.527803 (E_RNA) where: Base-Base interactions energy: -489.724 where: short stacking energy: -218.714 Base-Backbone interact. energy: 1.141 local terms energy: -231.945170 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -55.328 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: 400 Temperature: 1.150000 Total energy: -696.049058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.049058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.049058 (E_RNA) where: Base-Base interactions energy: -491.582 where: short stacking energy: -193.663 Base-Backbone interact. energy: -1.239 local terms energy: -203.227193 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -46.507 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: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -535.509661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.509661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.509661 (E_RNA) where: Base-Base interactions energy: -361.449 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.053 local terms energy: -174.007191 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -32.719 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: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -583.935045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.935045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.935045 (E_RNA) where: Base-Base interactions energy: -378.932 where: short stacking energy: -191.190 Base-Backbone interact. energy: -1.597 local terms energy: -203.406662 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -48.859 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: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -565.473642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.473642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.473642 (E_RNA) where: Base-Base interactions energy: -376.172 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.427 local terms energy: -188.873883 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -36.611 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: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -450.911887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.911887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.911887 (E_RNA) where: Base-Base interactions energy: -277.278 where: short stacking energy: -119.896 Base-Backbone interact. energy: -0.463 local terms energy: -173.170473 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -11.986 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: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -887.124584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.124584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.124584 (E_RNA) where: Base-Base interactions energy: -634.671 where: short stacking energy: -251.993 Base-Backbone interact. energy: -2.658 local terms energy: -249.795799 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -74.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -860.751619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.751619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.751619 (E_RNA) where: Base-Base interactions energy: -597.290 where: short stacking energy: -246.526 Base-Backbone interact. energy: -2.815 local terms energy: -260.646885 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -73.533 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: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -794.867628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.867628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.867628 (E_RNA) where: Base-Base interactions energy: -539.860 where: short stacking energy: -249.002 Base-Backbone interact. energy: -0.121 local terms energy: -254.886516 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -74.552 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: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -753.181446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.181446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.181446 (E_RNA) where: Base-Base interactions energy: -509.145 where: short stacking energy: -230.370 Base-Backbone interact. energy: -1.507 local terms energy: -242.529463 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -67.170 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: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -768.119206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.119206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.119206 (E_RNA) where: Base-Base interactions energy: -525.651 where: short stacking energy: -232.307 Base-Backbone interact. energy: -0.979 local terms energy: -241.488932 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -67.357 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: 401 Temperature: 1.150000 Total energy: -703.154910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.154910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.154910 (E_RNA) where: Base-Base interactions energy: -493.217 where: short stacking energy: -197.959 Base-Backbone interact. energy: -1.688 local terms energy: -208.250103 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -53.233 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: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -568.946466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.946466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.946466 (E_RNA) where: Base-Base interactions energy: -374.857 where: short stacking energy: -166.278 Base-Backbone interact. energy: -1.204 local terms energy: -192.885052 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -31.533 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: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -601.727106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.727106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.727106 (E_RNA) where: Base-Base interactions energy: -420.502 where: short stacking energy: -186.124 Base-Backbone interact. energy: 2.582 local terms energy: -183.807855 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -41.937 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: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -539.761606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.761606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.761606 (E_RNA) where: Base-Base interactions energy: -350.037 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.709 local terms energy: -189.014755 where: bonds (distance) C4'-P energy: -57.259 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -33.724 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: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -456.073985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.073985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.073985 (E_RNA) where: Base-Base interactions energy: -300.134 where: short stacking energy: -140.304 Base-Backbone interact. energy: -2.061 local terms energy: -153.878876 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -24.254 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: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -884.730022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.730022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.730022 (E_RNA) where: Base-Base interactions energy: -638.740 where: short stacking energy: -244.581 Base-Backbone interact. energy: -1.467 local terms energy: -244.523424 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -71.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -858.691903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.691903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.691903 (E_RNA) where: Base-Base interactions energy: -600.596 where: short stacking energy: -250.950 Base-Backbone interact. energy: -1.125 local terms energy: -256.970792 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -74.722 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: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -780.699694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.699694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.699694 (E_RNA) where: Base-Base interactions energy: -520.129 where: short stacking energy: -232.202 Base-Backbone interact. energy: -3.266 local terms energy: -257.304658 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -71.419 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: 402 Temperature: 1.050000 Total energy: -779.783051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.783051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.783051 (E_RNA) where: Base-Base interactions energy: -529.993 where: short stacking energy: -242.910 Base-Backbone interact. energy: -0.965 local terms energy: -248.825906 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -71.339 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: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -685.263865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.263865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.263865 (E_RNA) where: Base-Base interactions energy: -477.455 where: short stacking energy: -191.145 Base-Backbone interact. energy: -1.698 local terms energy: -206.110698 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -46.858 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: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -736.804368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.804368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.804368 (E_RNA) where: Base-Base interactions energy: -502.652 where: short stacking energy: -220.631 Base-Backbone interact. energy: -2.489 local terms energy: -231.663865 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -70.226 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: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -634.551587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.551587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.551587 (E_RNA) where: Base-Base interactions energy: -441.948 where: short stacking energy: -194.816 Base-Backbone interact. energy: -0.610 local terms energy: -191.993476 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -47.722 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: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -535.819290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.819290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.819290 (E_RNA) where: Base-Base interactions energy: -343.703 where: short stacking energy: -155.150 Base-Backbone interact. energy: 0.152 local terms energy: -192.269248 where: bonds (distance) C4'-P energy: -36.326 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -39.138 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: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -558.835272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.835272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.835272 (E_RNA) where: Base-Base interactions energy: -371.499 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.247 local terms energy: -187.088973 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -39.913 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: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -454.104494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.104494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.104494 (E_RNA) where: Base-Base interactions energy: -268.925 where: short stacking energy: -117.680 Base-Backbone interact. energy: -0.113 local terms energy: -185.066027 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -20.830 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: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -886.704569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.704569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.704569 (E_RNA) where: Base-Base interactions energy: -625.577 where: short stacking energy: -252.772 Base-Backbone interact. energy: -1.068 local terms energy: -260.058816 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -71.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -841.467662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.467662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.467662 (E_RNA) where: Base-Base interactions energy: -582.379 where: short stacking energy: -244.719 Base-Backbone interact. energy: -2.338 local terms energy: -256.750404 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -71.431 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: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -774.650931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.650931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.650931 (E_RNA) where: Base-Base interactions energy: -534.243 where: short stacking energy: -225.163 Base-Backbone interact. energy: -0.989 local terms energy: -239.418417 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -69.509 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: 403 Temperature: 1.050000 Total energy: -776.866829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.866829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.866829 (E_RNA) where: Base-Base interactions energy: -520.085 where: short stacking energy: -228.379 Base-Backbone interact. energy: -0.394 local terms energy: -256.388487 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -54.023 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -69.144 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: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -708.630334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.630334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.630334 (E_RNA) where: Base-Base interactions energy: -502.909 where: short stacking energy: -206.821 Base-Backbone interact. energy: -2.198 local terms energy: -203.523042 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -46.943 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: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -726.113460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.113460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.113460 (E_RNA) where: Base-Base interactions energy: -483.507 where: short stacking energy: -208.217 Base-Backbone interact. energy: -1.693 local terms energy: -240.913461 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -64.576 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: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -630.737119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.737119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.737119 (E_RNA) where: Base-Base interactions energy: -433.016 where: short stacking energy: -198.368 Base-Backbone interact. energy: -0.346 local terms energy: -197.375686 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -51.608 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: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -561.481103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.481103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.481103 (E_RNA) where: Base-Base interactions energy: -372.841 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.881 local terms energy: -187.759138 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -35.258 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: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -547.490614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.490614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.490614 (E_RNA) where: Base-Base interactions energy: -352.786 where: short stacking energy: -153.743 Base-Backbone interact. energy: -1.242 local terms energy: -193.462439 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -39.469 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: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -451.448671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.448671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.448671 (E_RNA) where: Base-Base interactions energy: -294.128 where: short stacking energy: -132.086 Base-Backbone interact. energy: 0.950 local terms energy: -158.270533 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -20.939 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: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -891.107674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.107674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.107674 (E_RNA) where: Base-Base interactions energy: -632.244 where: short stacking energy: -256.537 Base-Backbone interact. energy: -1.167 local terms energy: -257.696456 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -74.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -832.837604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.837604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.837604 (E_RNA) where: Base-Base interactions energy: -567.377 where: short stacking energy: -251.279 Base-Backbone interact. energy: -0.839 local terms energy: -264.621641 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -58.141 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -72.248 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: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -797.250280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.250280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.250280 (E_RNA) where: Base-Base interactions energy: -548.656 where: short stacking energy: -226.441 Base-Backbone interact. energy: -0.334 local terms energy: -248.259712 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -72.156 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: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -733.118566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.118566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.118566 (E_RNA) where: Base-Base interactions energy: -494.984 where: short stacking energy: -208.944 Base-Backbone interact. energy: -0.732 local terms energy: -237.402271 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -55.138 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: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -753.278780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.278780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.278780 (E_RNA) where: Base-Base interactions energy: -520.589 where: short stacking energy: -233.318 Base-Backbone interact. energy: -0.721 local terms energy: -231.969385 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -68.087 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: 404 Temperature: 1.150000 Total energy: -685.155648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.155648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.155648 (E_RNA) where: Base-Base interactions energy: -479.954 where: short stacking energy: -209.234 Base-Backbone interact. energy: -0.712 local terms energy: -204.490015 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -45.523 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: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -587.064648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.064648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.064648 (E_RNA) where: Base-Base interactions energy: -375.175 where: short stacking energy: -166.204 Base-Backbone interact. energy: 0.307 local terms energy: -212.196768 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -46.114 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: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -599.029661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.029661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.029661 (E_RNA) where: Base-Base interactions energy: -399.404 where: short stacking energy: -174.413 Base-Backbone interact. energy: -2.764 local terms energy: -196.861723 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -49.027 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -46.064 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: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -540.682018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.682018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.682018 (E_RNA) where: Base-Base interactions energy: -367.197 where: short stacking energy: -164.690 Base-Backbone interact. energy: -1.825 local terms energy: -171.659814 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -41.909 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: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -431.408623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.408623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.408623 (E_RNA) where: Base-Base interactions energy: -257.922 where: short stacking energy: -110.464 Base-Backbone interact. energy: 0.193 local terms energy: -173.680018 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -21.703 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: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -896.460183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.460183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.460183 (E_RNA) where: Base-Base interactions energy: -631.695 where: short stacking energy: -262.245 Base-Backbone interact. energy: -1.709 local terms energy: -263.056411 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -74.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -826.421138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.421138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.421138 (E_RNA) where: Base-Base interactions energy: -563.366 where: short stacking energy: -240.553 Base-Backbone interact. energy: 0.237 local terms energy: -263.291557 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -42.407 tors. eta vs tors. theta energy: -64.315 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: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -823.531679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.531679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.531679 (E_RNA) where: Base-Base interactions energy: -558.117 where: short stacking energy: -258.065 Base-Backbone interact. energy: 0.714 local terms energy: -266.129440 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -78.083 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: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -795.614135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.614135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.614135 (E_RNA) where: Base-Base interactions energy: -555.816 where: short stacking energy: -243.561 Base-Backbone interact. energy: -0.440 local terms energy: -239.358003 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -71.687 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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -726.001407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.001407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.001407 (E_RNA) where: Base-Base interactions energy: -512.371 where: short stacking energy: -208.006 Base-Backbone interact. energy: 5.474 local terms energy: -219.103624 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -56.808 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: 405 Temperature: 1.150000 Total energy: -674.170566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.170566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.170566 (E_RNA) where: Base-Base interactions energy: -459.341 where: short stacking energy: -193.130 Base-Backbone interact. energy: 2.530 local terms energy: -217.358728 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -47.127 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -573.987825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.987825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.987825 (E_RNA) where: Base-Base interactions energy: -376.103 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.809 local terms energy: -197.076097 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -38.400 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: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -609.449392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.449392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.449392 (E_RNA) where: Base-Base interactions energy: -411.834 where: short stacking energy: -175.743 Base-Backbone interact. energy: -1.449 local terms energy: -196.166645 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -49.308 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: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -550.911113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.911113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.911113 (E_RNA) where: Base-Base interactions energy: -381.330 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.112 local terms energy: -169.469703 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -36.336 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: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -389.173921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.173921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.173921 (E_RNA) where: Base-Base interactions energy: -234.129 where: short stacking energy: -99.943 Base-Backbone interact. energy: -1.832 local terms energy: -153.212962 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -8.103 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: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -897.174673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.174673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.174673 (E_RNA) where: Base-Base interactions energy: -640.204 where: short stacking energy: -255.149 Base-Backbone interact. energy: -0.037 local terms energy: -256.934316 where: bonds (distance) C4'-P energy: -53.293 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -72.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -834.670381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.670381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.670381 (E_RNA) where: Base-Base interactions energy: -575.968 where: short stacking energy: -248.768 Base-Backbone interact. energy: -1.320 local terms energy: -257.382606 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -68.540 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: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -802.056733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.056733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.056733 (E_RNA) where: Base-Base interactions energy: -538.431 where: short stacking energy: -249.473 Base-Backbone interact. energy: -0.181 local terms energy: -263.444699 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -73.346 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: 406 Temperature: 1.050000 Total energy: -784.954800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.954800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.954800 (E_RNA) where: Base-Base interactions energy: -527.293 where: short stacking energy: -246.457 Base-Backbone interact. energy: -0.331 local terms energy: -257.330651 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -70.127 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: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -727.642906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.642906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.642906 (E_RNA) where: Base-Base interactions energy: -508.489 where: short stacking energy: -220.060 Base-Backbone interact. energy: -0.263 local terms energy: -218.891446 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -63.704 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: 406 Temperature: 1.150000 Total energy: -662.492129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.492129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.492129 (E_RNA) where: Base-Base interactions energy: -446.419 where: short stacking energy: -187.150 Base-Backbone interact. energy: 0.172 local terms energy: -216.245828 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -49.982 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: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -619.972758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.972758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.972758 (E_RNA) where: Base-Base interactions energy: -415.047 where: short stacking energy: -187.166 Base-Backbone interact. energy: 0.093 local terms energy: -205.018293 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -48.578 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: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -561.299049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.299049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.299049 (E_RNA) where: Base-Base interactions energy: -362.933 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.877 local terms energy: -197.489297 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -41.102 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -32.967 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: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -531.210557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.210557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.210557 (E_RNA) where: Base-Base interactions energy: -365.421 where: short stacking energy: -155.606 Base-Backbone interact. energy: 3.505 local terms energy: -169.294682 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -37.620 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: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -423.445610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.445610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.445610 (E_RNA) where: Base-Base interactions energy: -241.164 where: short stacking energy: -115.140 Base-Backbone interact. energy: -0.644 local terms energy: -181.637569 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -22.496 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: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -895.078633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.078633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.078633 (E_RNA) where: Base-Base interactions energy: -633.261 where: short stacking energy: -263.836 Base-Backbone interact. energy: -1.966 local terms energy: -259.851709 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -78.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -834.516358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.516358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.516358 (E_RNA) where: Base-Base interactions energy: -590.924 where: short stacking energy: -251.913 Base-Backbone interact. energy: -1.971 local terms energy: -241.621281 where: bonds (distance) C4'-P energy: -51.421 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -67.741 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: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -797.578845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.578845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.578845 (E_RNA) where: Base-Base interactions energy: -537.506 where: short stacking energy: -242.535 Base-Backbone interact. energy: 1.805 local terms energy: -261.877435 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -74.539 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: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -767.799803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.799803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.799803 (E_RNA) where: Base-Base interactions energy: -530.806 where: short stacking energy: -226.156 Base-Backbone interact. energy: -0.635 local terms energy: -236.358514 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -63.248 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: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -747.066824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.066824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.066824 (E_RNA) where: Base-Base interactions energy: -510.683 where: short stacking energy: -217.872 Base-Backbone interact. energy: -0.602 local terms energy: -235.781469 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -68.439 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: 407 Temperature: 1.150000 Total energy: -680.486835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.486835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.486835 (E_RNA) where: Base-Base interactions energy: -465.259 where: short stacking energy: -197.660 Base-Backbone interact. energy: -2.176 local terms energy: -213.051904 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -56.877 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: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -612.276311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.276311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.276311 (E_RNA) where: Base-Base interactions energy: -401.165 where: short stacking energy: -179.706 Base-Backbone interact. energy: -1.290 local terms energy: -209.820877 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -44.315 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: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -567.121439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.121439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.121439 (E_RNA) where: Base-Base interactions energy: -379.267 where: short stacking energy: -171.852 Base-Backbone interact. energy: 2.067 local terms energy: -189.921547 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -39.776 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: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -472.561093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.561093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.561093 (E_RNA) where: Base-Base interactions energy: -308.390 where: short stacking energy: -144.655 Base-Backbone interact. energy: 0.105 local terms energy: -164.275629 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -26.837 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: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -427.749283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.749283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.749283 (E_RNA) where: Base-Base interactions energy: -271.049 where: short stacking energy: -121.554 Base-Backbone interact. energy: -1.295 local terms energy: -155.405327 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -24.847 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -900.267703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.267703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.267703 (E_RNA) where: Base-Base interactions energy: -641.538 where: short stacking energy: -252.871 Base-Backbone interact. energy: -1.302 local terms energy: -257.428007 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -73.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -837.616780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.616780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.616780 (E_RNA) where: Base-Base interactions energy: -572.856 where: short stacking energy: -250.685 Base-Backbone interact. energy: -2.011 local terms energy: -262.749871 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -54.938 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -71.503 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: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -776.143311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.143311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.143311 (E_RNA) where: Base-Base interactions energy: -538.003 where: short stacking energy: -235.505 Base-Backbone interact. energy: 2.504 local terms energy: -240.644454 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -65.960 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: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -797.443022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.443022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.443022 (E_RNA) where: Base-Base interactions energy: -554.989 where: short stacking energy: -230.426 Base-Backbone interact. energy: -0.953 local terms energy: -241.501217 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -65.466 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: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -756.922100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.922100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.922100 (E_RNA) where: Base-Base interactions energy: -523.834 where: short stacking energy: -231.054 Base-Backbone interact. energy: -0.469 local terms energy: -232.619650 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -65.561 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: 408 Temperature: 1.150000 Total energy: -645.797849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.797849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.797849 (E_RNA) where: Base-Base interactions energy: -438.711 where: short stacking energy: -180.603 Base-Backbone interact. energy: -1.292 local terms energy: -205.794720 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -50.062 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: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -666.135520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.135520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.135520 (E_RNA) where: Base-Base interactions energy: -458.867 where: short stacking energy: -199.442 Base-Backbone interact. energy: -0.799 local terms energy: -206.469291 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -45.719 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: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -522.230189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.230189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.230189 (E_RNA) where: Base-Base interactions energy: -344.061 where: short stacking energy: -152.413 Base-Backbone interact. energy: -0.980 local terms energy: -177.189315 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -31.878 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: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -448.481081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.481081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.481081 (E_RNA) where: Base-Base interactions energy: -260.810 where: short stacking energy: -130.881 Base-Backbone interact. energy: -0.305 local terms energy: -187.365855 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -19.461 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: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -404.736598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.736598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.736598 (E_RNA) where: Base-Base interactions energy: -264.630 where: short stacking energy: -132.368 Base-Backbone interact. energy: -0.665 local terms energy: -139.441903 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -20.244 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: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -890.623395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.623395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.623395 (E_RNA) where: Base-Base interactions energy: -619.214 where: short stacking energy: -264.820 Base-Backbone interact. energy: -1.252 local terms energy: -270.157361 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -56.105 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -73.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -824.749692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.749692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.749692 (E_RNA) where: Base-Base interactions energy: -565.305 where: short stacking energy: -245.426 Base-Backbone interact. energy: -1.004 local terms energy: -258.440160 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -70.080 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: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -798.576822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.576822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.576822 (E_RNA) where: Base-Base interactions energy: -545.442 where: short stacking energy: -247.441 Base-Backbone interact. energy: -1.378 local terms energy: -251.756308 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -67.268 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: 409 Temperature: 1.050000 Total energy: -759.711183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.711183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.711183 (E_RNA) where: Base-Base interactions energy: -514.918 where: short stacking energy: -225.791 Base-Backbone interact. energy: -1.431 local terms energy: -243.362850 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -53.180 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -64.600 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: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -745.052478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.052478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.052478 (E_RNA) where: Base-Base interactions energy: -516.989 where: short stacking energy: -218.449 Base-Backbone interact. energy: 0.618 local terms energy: -228.680643 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -59.632 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: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -662.997900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.997900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.997900 (E_RNA) where: Base-Base interactions energy: -445.344 where: short stacking energy: -199.417 Base-Backbone interact. energy: 0.897 local terms energy: -218.550963 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -54.460 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: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -652.045883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.045883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.045883 (E_RNA) where: Base-Base interactions energy: -416.958 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.778 local terms energy: -234.310484 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -49.142 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: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -555.231834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.231834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.231834 (E_RNA) where: Base-Base interactions energy: -387.575 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.908 local terms energy: -166.748932 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -29.514 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: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -429.629168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.629168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.629168 (E_RNA) where: Base-Base interactions energy: -249.930 where: short stacking energy: -125.796 Base-Backbone interact. energy: 0.189 local terms energy: -179.888077 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -23.006 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: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -395.513239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.513239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.513239 (E_RNA) where: Base-Base interactions energy: -240.725 where: short stacking energy: -118.433 Base-Backbone interact. energy: 2.444 local terms energy: -157.232220 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -17.730 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: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -888.702518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.702518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.702518 (E_RNA) where: Base-Base interactions energy: -638.733 where: short stacking energy: -252.889 Base-Backbone interact. energy: 3.903 local terms energy: -253.872347 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -76.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -841.667109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.667109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.667109 (E_RNA) where: Base-Base interactions energy: -598.901 where: short stacking energy: -239.984 Base-Backbone interact. energy: -1.160 local terms energy: -241.605795 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -69.228 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -783.071737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.071737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.071737 (E_RNA) where: Base-Base interactions energy: -544.727 where: short stacking energy: -251.111 Base-Backbone interact. energy: -0.355 local terms energy: -237.989057 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -66.987 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: 410 Temperature: 1.050000 Total energy: -792.367920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.367920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.367920 (E_RNA) where: Base-Base interactions energy: -540.290 where: short stacking energy: -244.107 Base-Backbone interact. energy: -0.442 local terms energy: -251.635409 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -72.906 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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -756.594119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.594119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.594119 (E_RNA) where: Base-Base interactions energy: -516.196 where: short stacking energy: -224.313 Base-Backbone interact. energy: -0.940 local terms energy: -239.458490 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -70.944 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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -662.554807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.554807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.554807 (E_RNA) where: Base-Base interactions energy: -438.454 where: short stacking energy: -213.491 Base-Backbone interact. energy: -0.351 local terms energy: -223.749616 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -54.040 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: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -631.873721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.873721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.873721 (E_RNA) where: Base-Base interactions energy: -423.151 where: short stacking energy: -190.487 Base-Backbone interact. energy: -2.137 local terms energy: -206.585508 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -52.584 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: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -576.540368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.540368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.540368 (E_RNA) where: Base-Base interactions energy: -366.742 where: short stacking energy: -179.879 Base-Backbone interact. energy: -1.034 local terms energy: -208.764750 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -42.341 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: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -395.769944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.769944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.769944 (E_RNA) where: Base-Base interactions energy: -238.951 where: short stacking energy: -133.365 Base-Backbone interact. energy: -0.468 local terms energy: -156.351754 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -17.097 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: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -430.355923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.355923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.355923 (E_RNA) where: Base-Base interactions energy: -259.428 where: short stacking energy: -128.184 Base-Backbone interact. energy: -0.222 local terms energy: -170.706159 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -23.703 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: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -885.098012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.098012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.098012 (E_RNA) where: Base-Base interactions energy: -621.009 where: short stacking energy: -249.178 Base-Backbone interact. energy: -1.154 local terms energy: -262.934969 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -57.456 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -74.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -827.414522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.414522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.414522 (E_RNA) where: Base-Base interactions energy: -564.534 where: short stacking energy: -267.219 Base-Backbone interact. energy: 0.292 local terms energy: -263.173235 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -41.141 tors. eta vs tors. theta energy: -76.901 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: 411 Temperature: 1.000000 Total energy: -812.087143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.087143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.087143 (E_RNA) where: Base-Base interactions energy: -567.828 where: short stacking energy: -244.721 Base-Backbone interact. energy: 0.411 local terms energy: -244.670061 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -73.429 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: 411 Temperature: 1.050000 Total energy: -800.071010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.071010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.071010 (E_RNA) where: Base-Base interactions energy: -547.655 where: short stacking energy: -243.887 Base-Backbone interact. energy: -0.476 local terms energy: -251.939973 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -76.966 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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -739.879539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.879539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.879539 (E_RNA) where: Base-Base interactions energy: -502.619 where: short stacking energy: -223.371 Base-Backbone interact. energy: -0.586 local terms energy: -236.675258 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -55.529 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -64.417 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: 411 Temperature: 1.150000 Total energy: -661.216510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.216510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.216510 (E_RNA) where: Base-Base interactions energy: -435.445 where: short stacking energy: -192.054 Base-Backbone interact. energy: -0.975 local terms energy: -224.796595 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -44.547 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: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -654.779423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.779423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.779423 (E_RNA) where: Base-Base interactions energy: -433.611 where: short stacking energy: -197.398 Base-Backbone interact. energy: 0.151 local terms energy: -221.318820 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -56.419 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: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -567.883400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.883400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.883400 (E_RNA) where: Base-Base interactions energy: -370.121 where: short stacking energy: -167.926 Base-Backbone interact. energy: -1.926 local terms energy: -195.836103 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -45.962 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: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -389.679834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.679834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.679834 (E_RNA) where: Base-Base interactions energy: -223.257 where: short stacking energy: -96.715 Base-Backbone interact. energy: -0.039 local terms energy: -166.384379 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -13.601 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: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -426.875173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.875173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.875173 (E_RNA) where: Base-Base interactions energy: -244.123 where: short stacking energy: -117.847 Base-Backbone interact. energy: 0.062 local terms energy: -182.814811 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -28.649 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: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -898.485657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.485657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.485657 (E_RNA) where: Base-Base interactions energy: -630.911 where: short stacking energy: -256.119 Base-Backbone interact. energy: -0.036 local terms energy: -267.538202 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -75.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -817.565085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.565085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.565085 (E_RNA) where: Base-Base interactions energy: -548.966 where: short stacking energy: -264.242 Base-Backbone interact. energy: -0.609 local terms energy: -267.990223 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -76.309 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: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -784.939471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.939471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.939471 (E_RNA) where: Base-Base interactions energy: -545.975 where: short stacking energy: -208.488 Base-Backbone interact. energy: -1.098 local terms energy: -237.866163 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -52.476 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: 412 Temperature: 1.050000 Total energy: -805.311464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.311464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.311464 (E_RNA) where: Base-Base interactions energy: -556.561 where: short stacking energy: -246.586 Base-Backbone interact. energy: -0.823 local terms energy: -247.927426 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -56.231 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -72.901 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: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -739.900488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.900488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.900488 (E_RNA) where: Base-Base interactions energy: -513.172 where: short stacking energy: -224.314 Base-Backbone interact. energy: 0.689 local terms energy: -227.418030 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -65.109 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: 412 Temperature: 1.150000 Total energy: -645.526138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.526138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.526138 (E_RNA) where: Base-Base interactions energy: -448.702 where: short stacking energy: -182.218 Base-Backbone interact. energy: 0.956 local terms energy: -197.779952 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -37.090 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: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -641.865776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.865776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.865776 (E_RNA) where: Base-Base interactions energy: -428.419 where: short stacking energy: -195.166 Base-Backbone interact. energy: -1.795 local terms energy: -211.651999 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -54.293 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: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -563.768235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.768235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.768235 (E_RNA) where: Base-Base interactions energy: -383.701 where: short stacking energy: -172.665 Base-Backbone interact. energy: 1.284 local terms energy: -181.351468 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -31.079 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: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -414.492943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.492943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.492943 (E_RNA) where: Base-Base interactions energy: -251.420 where: short stacking energy: -126.476 Base-Backbone interact. energy: -0.417 local terms energy: -162.656112 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -13.613 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: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -395.748246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.748246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.748246 (E_RNA) where: Base-Base interactions energy: -249.518 where: short stacking energy: -115.963 Base-Backbone interact. energy: -0.492 local terms energy: -145.737901 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -21.242 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: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -887.931727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.931727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.931727 (E_RNA) where: Base-Base interactions energy: -625.946 where: short stacking energy: -267.738 Base-Backbone interact. energy: -3.551 local terms energy: -258.435036 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -56.549 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -77.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -822.932050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.932050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.932050 (E_RNA) where: Base-Base interactions energy: -561.791 where: short stacking energy: -248.147 Base-Backbone interact. energy: -0.428 local terms energy: -260.713187 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -69.678 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -799.236384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.236384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.236384 (E_RNA) where: Base-Base interactions energy: -543.675 where: short stacking energy: -242.475 Base-Backbone interact. energy: -0.640 local terms energy: -254.921140 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -71.733 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -753.239923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.239923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.239923 (E_RNA) where: Base-Base interactions energy: -514.965 where: short stacking energy: -221.878 Base-Backbone interact. energy: -0.640 local terms energy: -237.635030 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -67.164 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: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -748.252320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.252320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.252320 (E_RNA) where: Base-Base interactions energy: -512.443 where: short stacking energy: -238.967 Base-Backbone interact. energy: -0.900 local terms energy: -234.909590 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -69.331 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: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -668.298302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.298302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.298302 (E_RNA) where: Base-Base interactions energy: -438.511 where: short stacking energy: -206.766 Base-Backbone interact. energy: -0.395 local terms energy: -229.392337 where: bonds (distance) C4'-P energy: -48.901 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -57.541 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: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -667.046944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.046944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.046944 (E_RNA) where: Base-Base interactions energy: -447.760 where: short stacking energy: -184.110 Base-Backbone interact. energy: -1.616 local terms energy: -217.671396 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -48.339 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: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -562.174515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.174515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.174515 (E_RNA) where: Base-Base interactions energy: -389.077 where: short stacking energy: -159.435 Base-Backbone interact. energy: 0.206 local terms energy: -173.303841 where: bonds (distance) C4'-P energy: -39.501 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -44.887 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: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -454.193686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.193686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.193686 (E_RNA) where: Base-Base interactions energy: -276.421 where: short stacking energy: -130.702 Base-Backbone interact. energy: -0.196 local terms energy: -177.576491 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -22.929 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: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -397.580629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.580629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.580629 (E_RNA) where: Base-Base interactions energy: -241.451 where: short stacking energy: -123.024 Base-Backbone interact. energy: 1.302 local terms energy: -157.432445 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -16.753 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: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -872.921049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.921049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.921049 (E_RNA) where: Base-Base interactions energy: -609.736 where: short stacking energy: -244.653 Base-Backbone interact. energy: -0.435 local terms energy: -262.750313 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -68.770 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: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -833.944707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.944707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.944707 (E_RNA) where: Base-Base interactions energy: -575.878 where: short stacking energy: -239.599 Base-Backbone interact. energy: 0.361 local terms energy: -258.427851 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -71.221 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: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -785.520585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.520585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.520585 (E_RNA) where: Base-Base interactions energy: -536.036 where: short stacking energy: -235.798 Base-Backbone interact. energy: -0.100 local terms energy: -249.384446 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -66.973 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: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -741.687097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.687097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.687097 (E_RNA) where: Base-Base interactions energy: -508.946 where: short stacking energy: -216.983 Base-Backbone interact. energy: -0.373 local terms energy: -232.368950 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -61.656 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: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -740.140178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.140178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.140178 (E_RNA) where: Base-Base interactions energy: -527.251 where: short stacking energy: -237.303 Base-Backbone interact. energy: 0.805 local terms energy: -213.694313 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -67.132 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: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -642.102457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.102457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.102457 (E_RNA) where: Base-Base interactions energy: -425.018 where: short stacking energy: -204.586 Base-Backbone interact. energy: 1.444 local terms energy: -218.527875 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -38.032 tors. eta vs tors. theta energy: -48.222 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: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -668.648341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.648341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.648341 (E_RNA) where: Base-Base interactions energy: -472.590 where: short stacking energy: -188.320 Base-Backbone interact. energy: 2.952 local terms energy: -199.010374 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -49.437 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: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -570.859552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.859552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.859552 (E_RNA) where: Base-Base interactions energy: -385.567 where: short stacking energy: -177.098 Base-Backbone interact. energy: -0.917 local terms energy: -184.375365 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -36.579 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: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -434.087749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.087749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.087749 (E_RNA) where: Base-Base interactions energy: -268.001 where: short stacking energy: -127.479 Base-Backbone interact. energy: -0.898 local terms energy: -165.189121 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -28.609 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: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -401.626005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.626005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.626005 (E_RNA) where: Base-Base interactions energy: -264.948 where: short stacking energy: -133.448 Base-Backbone interact. energy: -0.798 local terms energy: -135.880415 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -12.875 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: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -900.819444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.819444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.819444 (E_RNA) where: Base-Base interactions energy: -634.508 where: short stacking energy: -258.491 Base-Backbone interact. energy: 0.230 local terms energy: -266.540996 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -77.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -807.173628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.173628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.173628 (E_RNA) where: Base-Base interactions energy: -552.869 where: short stacking energy: -232.209 Base-Backbone interact. energy: -1.983 local terms energy: -252.321624 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -62.035 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: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -788.609249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.609249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.609249 (E_RNA) where: Base-Base interactions energy: -536.486 where: short stacking energy: -238.807 Base-Backbone interact. energy: 1.467 local terms energy: -253.590408 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -71.259 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -766.372928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.372928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.372928 (E_RNA) where: Base-Base interactions energy: -515.012 where: short stacking energy: -229.648 Base-Backbone interact. energy: -1.162 local terms energy: -250.198134 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -66.787 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: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -722.773896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.773896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.773896 (E_RNA) where: Base-Base interactions energy: -493.575 where: short stacking energy: -231.374 Base-Backbone interact. energy: -0.917 local terms energy: -228.281563 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -58.242 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: 415 Temperature: 1.150000 Total energy: -650.536967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.536967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.536967 (E_RNA) where: Base-Base interactions energy: -437.521 where: short stacking energy: -191.644 Base-Backbone interact. energy: -2.406 local terms energy: -210.609659 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -51.117 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: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -633.494053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.494053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.494053 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -205.532 Base-Backbone interact. energy: -0.079 local terms energy: -206.099168 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -45.329 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: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -543.951351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.951351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.951351 (E_RNA) where: Base-Base interactions energy: -346.924 where: short stacking energy: -144.415 Base-Backbone interact. energy: -1.497 local terms energy: -195.529898 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -26.859 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: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -457.709009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.709009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.709009 (E_RNA) where: Base-Base interactions energy: -278.035 where: short stacking energy: -141.393 Base-Backbone interact. energy: -1.079 local terms energy: -178.594851 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -26.108 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: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -419.331742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.331742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.331742 (E_RNA) where: Base-Base interactions energy: -284.576 where: short stacking energy: -132.951 Base-Backbone interact. energy: 1.346 local terms energy: -136.100885 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -19.097 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: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -886.108805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.108805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.108805 (E_RNA) where: Base-Base interactions energy: -628.367 where: short stacking energy: -253.286 Base-Backbone interact. energy: -1.267 local terms energy: -256.474972 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -74.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -840.188130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.188130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.188130 (E_RNA) where: Base-Base interactions energy: -583.762 where: short stacking energy: -256.618 Base-Backbone interact. energy: -0.553 local terms energy: -255.873668 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -40.931 tors. eta vs tors. theta energy: -73.349 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: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -787.096331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.096331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.096331 (E_RNA) where: Base-Base interactions energy: -540.999 where: short stacking energy: -235.454 Base-Backbone interact. energy: 2.396 local terms energy: -248.493305 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -74.397 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: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -744.531626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.531626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.531626 (E_RNA) where: Base-Base interactions energy: -500.446 where: short stacking energy: -216.226 Base-Backbone interact. energy: -0.488 local terms energy: -243.596944 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -66.425 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: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -692.390365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.390365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.390365 (E_RNA) where: Base-Base interactions energy: -466.892 where: short stacking energy: -202.134 Base-Backbone interact. energy: -0.474 local terms energy: -225.024318 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -39.047 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -55.819 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: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -729.960783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.960783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.960783 (E_RNA) where: Base-Base interactions energy: -489.933 where: short stacking energy: -214.264 Base-Backbone interact. energy: -0.250 local terms energy: -239.777269 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -68.413 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: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -558.572192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.572192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.572192 (E_RNA) where: Base-Base interactions energy: -354.985 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.497 local terms energy: -203.090368 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -47.185 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: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -588.811628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.811628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.811628 (E_RNA) where: Base-Base interactions energy: -393.885 where: short stacking energy: -177.055 Base-Backbone interact. energy: 0.616 local terms energy: -195.542784 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -35.361 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: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -454.043013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.043013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.043013 (E_RNA) where: Base-Base interactions energy: -293.105 where: short stacking energy: -137.019 Base-Backbone interact. energy: 0.621 local terms energy: -161.558447 where: bonds (distance) C4'-P energy: -37.286 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -22.135 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: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -397.343182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.343182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.343182 (E_RNA) where: Base-Base interactions energy: -226.164 where: short stacking energy: -114.366 Base-Backbone interact. energy: -0.909 local terms energy: -170.270598 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -24.955 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: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -879.241977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.241977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.241977 (E_RNA) where: Base-Base interactions energy: -633.026 where: short stacking energy: -255.844 Base-Backbone interact. energy: -1.315 local terms energy: -244.901010 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -57.279 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -67.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -832.732238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.732238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.732238 (E_RNA) where: Base-Base interactions energy: -581.658 where: short stacking energy: -246.917 Base-Backbone interact. energy: -0.330 local terms energy: -250.744442 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -71.205 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: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -799.936157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.936157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.936157 (E_RNA) where: Base-Base interactions energy: -539.996 where: short stacking energy: -240.384 Base-Backbone interact. energy: 2.742 local terms energy: -262.681843 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -73.608 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -758.001779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.001779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.001779 (E_RNA) where: Base-Base interactions energy: -514.144 where: short stacking energy: -230.697 Base-Backbone interact. energy: -0.514 local terms energy: -243.343651 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -49.910 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -67.210 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: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -711.856432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.856432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.856432 (E_RNA) where: Base-Base interactions energy: -490.994 where: short stacking energy: -203.800 Base-Backbone interact. energy: -1.343 local terms energy: -219.519785 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -51.150 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: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -736.199622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.199622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.199622 (E_RNA) where: Base-Base interactions energy: -513.062 where: short stacking energy: -211.933 Base-Backbone interact. energy: -0.277 local terms energy: -222.860875 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -66.596 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: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -554.774805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.774805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.774805 (E_RNA) where: Base-Base interactions energy: -376.199 where: short stacking energy: -170.781 Base-Backbone interact. energy: -1.655 local terms energy: -176.921164 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -39.864 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: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -603.639707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.639707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.639707 (E_RNA) where: Base-Base interactions energy: -411.481 where: short stacking energy: -170.280 Base-Backbone interact. energy: -1.000 local terms energy: -191.158577 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -38.957 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: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -470.121651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.121651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.121651 (E_RNA) where: Base-Base interactions energy: -281.306 where: short stacking energy: -133.600 Base-Backbone interact. energy: -1.140 local terms energy: -187.675465 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -27.860 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: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -382.070687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.070687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.070687 (E_RNA) where: Base-Base interactions energy: -223.400 where: short stacking energy: -107.559 Base-Backbone interact. energy: 2.270 local terms energy: -160.940305 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -14.372 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: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -895.837922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.837922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.837922 (E_RNA) where: Base-Base interactions energy: -641.663 where: short stacking energy: -256.981 Base-Backbone interact. energy: 4.566 local terms energy: -258.741626 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -51.997 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -72.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -831.868950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.868950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.868950 (E_RNA) where: Base-Base interactions energy: -569.196 where: short stacking energy: -247.935 Base-Backbone interact. energy: -2.467 local terms energy: -260.206684 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -71.687 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -769.318707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.318707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.318707 (E_RNA) where: Base-Base interactions energy: -514.384 where: short stacking energy: -217.512 Base-Backbone interact. energy: -0.272 local terms energy: -254.662709 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -63.620 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: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -788.988013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.988013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.988013 (E_RNA) where: Base-Base interactions energy: -543.071 where: short stacking energy: -221.103 Base-Backbone interact. energy: -0.132 local terms energy: -245.785037 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -66.250 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: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -716.527356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.527356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.527356 (E_RNA) where: Base-Base interactions energy: -496.383 where: short stacking energy: -221.012 Base-Backbone interact. energy: -0.249 local terms energy: -219.895485 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -61.825 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: 418 Temperature: 1.150000 Total energy: -703.504627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.504627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.504627 (E_RNA) where: Base-Base interactions energy: -477.664 where: short stacking energy: -202.989 Base-Backbone interact. energy: -1.838 local terms energy: -224.002456 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -55.739 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: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -593.376300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.376300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.376300 (E_RNA) where: Base-Base interactions energy: -417.933 where: short stacking energy: -190.001 Base-Backbone interact. energy: 8.011 local terms energy: -183.454772 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -44.875 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: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -508.248838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.248838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.248838 (E_RNA) where: Base-Base interactions energy: -334.340 where: short stacking energy: -135.837 Base-Backbone interact. energy: -0.550 local terms energy: -173.358816 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -30.530 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: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -476.584990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.584990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.584990 (E_RNA) where: Base-Base interactions energy: -308.086 where: short stacking energy: -146.773 Base-Backbone interact. energy: -1.689 local terms energy: -166.810569 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -30.296 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: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -392.861902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.861902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.861902 (E_RNA) where: Base-Base interactions energy: -218.172 where: short stacking energy: -118.585 Base-Backbone interact. energy: -0.656 local terms energy: -174.034331 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -13.078 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: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -872.446787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.446787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.446787 (E_RNA) where: Base-Base interactions energy: -627.735 where: short stacking energy: -261.962 Base-Backbone interact. energy: -0.633 local terms energy: -244.079625 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -59.876 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -68.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -830.295385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.295385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.295385 (E_RNA) where: Base-Base interactions energy: -573.626 where: short stacking energy: -241.398 Base-Backbone interact. energy: 1.185 local terms energy: -257.854466 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -71.988 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -780.628988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.628988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.628988 (E_RNA) where: Base-Base interactions energy: -539.078 where: short stacking energy: -235.528 Base-Backbone interact. energy: -0.826 local terms energy: -240.724511 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -70.664 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: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -731.788246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.788246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.788246 (E_RNA) where: Base-Base interactions energy: -489.106 where: short stacking energy: -205.611 Base-Backbone interact. energy: -1.378 local terms energy: -241.304168 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -60.790 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: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -732.806225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.806225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.806225 (E_RNA) where: Base-Base interactions energy: -497.068 where: short stacking energy: -209.472 Base-Backbone interact. energy: -0.277 local terms energy: -235.461738 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -62.044 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: 419 Temperature: 1.150000 Total energy: -678.404154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.404154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.404154 (E_RNA) where: Base-Base interactions energy: -454.299 where: short stacking energy: -203.675 Base-Backbone interact. energy: -0.489 local terms energy: -223.615829 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -61.024 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: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -610.608116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.608116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.608116 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -180.909 Base-Backbone interact. energy: -1.222 local terms energy: -192.834160 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -41.897 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: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -506.680395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.680395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.680395 (E_RNA) where: Base-Base interactions energy: -302.652 where: short stacking energy: -139.813 Base-Backbone interact. energy: 0.520 local terms energy: -204.547890 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -38.460 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: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -541.481038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.481038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.481038 (E_RNA) where: Base-Base interactions energy: -364.805 where: short stacking energy: -144.282 Base-Backbone interact. energy: -0.858 local terms energy: -175.817993 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -28.632 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: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -418.768942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.768942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.768942 (E_RNA) where: Base-Base interactions energy: -250.224 where: short stacking energy: -124.365 Base-Backbone interact. energy: -0.610 local terms energy: -167.935402 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -18.703 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: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -879.074171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.074171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.074171 (E_RNA) where: Base-Base interactions energy: -632.402 where: short stacking energy: -227.108 Base-Backbone interact. energy: 1.530 local terms energy: -248.201549 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -833.186057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.186057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.186057 (E_RNA) where: Base-Base interactions energy: -584.846 where: short stacking energy: -252.966 Base-Backbone interact. energy: 1.843 local terms energy: -250.183147 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -72.077 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: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -786.207018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.207018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.207018 (E_RNA) where: Base-Base interactions energy: -545.548 where: short stacking energy: -247.578 Base-Backbone interact. energy: -3.387 local terms energy: -237.271581 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -71.183 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: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -753.110985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.110985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.110985 (E_RNA) where: Base-Base interactions energy: -501.467 where: short stacking energy: -226.121 Base-Backbone interact. energy: -1.153 local terms energy: -250.491447 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -62.926 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: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -721.943140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.943140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.943140 (E_RNA) where: Base-Base interactions energy: -491.276 where: short stacking energy: -218.780 Base-Backbone interact. energy: -0.720 local terms energy: -229.946211 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -62.670 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: 420 Temperature: 1.150000 Total energy: -661.430364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.430364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.430364 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -190.803 Base-Backbone interact. energy: -0.844 local terms energy: -222.449712 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -52.102 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: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -650.918106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.918106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.918106 (E_RNA) where: Base-Base interactions energy: -434.348 where: short stacking energy: -207.124 Base-Backbone interact. energy: 1.161 local terms energy: -217.731616 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -61.499 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: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -474.116258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.116258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.116258 (E_RNA) where: Base-Base interactions energy: -282.161 where: short stacking energy: -131.702 Base-Backbone interact. energy: 1.012 local terms energy: -192.966444 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -26.104 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: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -514.931939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.931939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.931939 (E_RNA) where: Base-Base interactions energy: -327.858 where: short stacking energy: -155.768 Base-Backbone interact. energy: -0.818 local terms energy: -186.256002 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -33.062 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: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -366.076618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.076618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.076618 (E_RNA) where: Base-Base interactions energy: -209.984 where: short stacking energy: -108.605 Base-Backbone interact. energy: -0.933 local terms energy: -155.160470 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -19.255 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: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -881.096076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.096076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.096076 (E_RNA) where: Base-Base interactions energy: -631.322 where: short stacking energy: -241.080 Base-Backbone interact. energy: 0.139 local terms energy: -249.913300 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -64.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -825.001407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.001407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.001407 (E_RNA) where: Base-Base interactions energy: -575.778 where: short stacking energy: -229.246 Base-Backbone interact. energy: -0.249 local terms energy: -248.975272 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -61.749 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: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -760.345099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.345099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.345099 (E_RNA) where: Base-Base interactions energy: -525.543 where: short stacking energy: -222.818 Base-Backbone interact. energy: 1.212 local terms energy: -236.013599 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -63.316 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: 421 Temperature: 1.050000 Total energy: -766.877277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.877277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.877277 (E_RNA) where: Base-Base interactions energy: -521.422 where: short stacking energy: -242.163 Base-Backbone interact. energy: -0.742 local terms energy: -244.713333 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -67.423 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: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -764.679660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.679660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.679660 (E_RNA) where: Base-Base interactions energy: -527.242 where: short stacking energy: -223.451 Base-Backbone interact. energy: -0.369 local terms energy: -237.068760 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -75.088 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: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -669.215375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.215375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.215375 (E_RNA) where: Base-Base interactions energy: -446.903 where: short stacking energy: -195.567 Base-Backbone interact. energy: 0.572 local terms energy: -222.884517 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -48.307 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: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -648.877342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.877342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.877342 (E_RNA) where: Base-Base interactions energy: -441.497 where: short stacking energy: -180.403 Base-Backbone interact. energy: -1.489 local terms energy: -205.891588 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -41.107 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: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -535.827842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.827842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.827842 (E_RNA) where: Base-Base interactions energy: -346.815 where: short stacking energy: -159.985 Base-Backbone interact. energy: 0.611 local terms energy: -189.623722 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -28.140 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: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -478.329952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.329952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.329952 (E_RNA) where: Base-Base interactions energy: -316.682 where: short stacking energy: -140.285 Base-Backbone interact. energy: 0.129 local terms energy: -161.776969 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -26.956 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: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -426.613770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.613770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.613770 (E_RNA) where: Base-Base interactions energy: -258.039 where: short stacking energy: -117.186 Base-Backbone interact. energy: -2.215 local terms energy: -166.360221 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -27.589 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: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -880.927557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.927557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.927557 (E_RNA) where: Base-Base interactions energy: -625.837 where: short stacking energy: -249.675 Base-Backbone interact. energy: -1.863 local terms energy: -253.227435 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -75.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -823.467905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.467905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.467905 (E_RNA) where: Base-Base interactions energy: -578.289 where: short stacking energy: -232.490 Base-Backbone interact. energy: -0.911 local terms energy: -244.267813 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -53.342 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -66.814 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: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -783.803248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.803248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.803248 (E_RNA) where: Base-Base interactions energy: -547.174 where: short stacking energy: -239.920 Base-Backbone interact. energy: 2.970 local terms energy: -239.598381 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -70.668 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: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -738.652288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.652288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.652288 (E_RNA) where: Base-Base interactions energy: -520.996 where: short stacking energy: -224.045 Base-Backbone interact. energy: -0.584 local terms energy: -217.072692 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -60.574 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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -686.946235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.946235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.946235 (E_RNA) where: Base-Base interactions energy: -456.406 where: short stacking energy: -202.522 Base-Backbone interact. energy: 1.931 local terms energy: -232.471884 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -57.420 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: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -715.130305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.130305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.130305 (E_RNA) where: Base-Base interactions energy: -490.704 where: short stacking energy: -202.759 Base-Backbone interact. energy: -0.112 local terms energy: -224.314277 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -60.501 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: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -653.152113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.152113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.152113 (E_RNA) where: Base-Base interactions energy: -439.583 where: short stacking energy: -182.512 Base-Backbone interact. energy: -0.210 local terms energy: -213.359744 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -50.891 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: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -594.562805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.562805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.562805 (E_RNA) where: Base-Base interactions energy: -383.408 where: short stacking energy: -158.462 Base-Backbone interact. energy: -1.029 local terms energy: -210.125846 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -36.663 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -467.030598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.030598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.030598 (E_RNA) where: Base-Base interactions energy: -303.962 where: short stacking energy: -152.470 Base-Backbone interact. energy: -0.837 local terms energy: -162.231695 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -32.409 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: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -410.310038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.310038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.310038 (E_RNA) where: Base-Base interactions energy: -239.397 where: short stacking energy: -118.454 Base-Backbone interact. energy: 3.402 local terms energy: -174.315053 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -23.182 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: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -880.165108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.165108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.165108 (E_RNA) where: Base-Base interactions energy: -612.690 where: short stacking energy: -245.142 Base-Backbone interact. energy: -0.061 local terms energy: -267.414464 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -68.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -827.616794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.616794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.616794 (E_RNA) where: Base-Base interactions energy: -581.438 where: short stacking energy: -229.526 Base-Backbone interact. energy: 0.037 local terms energy: -246.216133 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -71.177 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: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -778.742329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.742329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.742329 (E_RNA) where: Base-Base interactions energy: -525.768 where: short stacking energy: -239.194 Base-Backbone interact. energy: -0.748 local terms energy: -252.226401 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -71.476 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: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -751.059096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.059096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.059096 (E_RNA) where: Base-Base interactions energy: -521.766 where: short stacking energy: -248.906 Base-Backbone interact. energy: -1.078 local terms energy: -228.215385 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -72.292 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: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -696.264444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.264444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.264444 (E_RNA) where: Base-Base interactions energy: -484.913 where: short stacking energy: -213.331 Base-Backbone interact. energy: -0.470 local terms energy: -210.880904 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -54.552 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: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -705.059114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.059114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.059114 (E_RNA) where: Base-Base interactions energy: -491.188 where: short stacking energy: -206.596 Base-Backbone interact. energy: -0.007 local terms energy: -213.864684 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -53.565 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: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -666.535351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.535351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.535351 (E_RNA) where: Base-Base interactions energy: -449.622 where: short stacking energy: -202.653 Base-Backbone interact. energy: 0.659 local terms energy: -217.572553 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -57.043 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: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -574.696660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.696660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.696660 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -169.470 Base-Backbone interact. energy: -1.795 local terms energy: -202.557124 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -37.239 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: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -457.902923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.902923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.902923 (E_RNA) where: Base-Base interactions energy: -283.592 where: short stacking energy: -125.923 Base-Backbone interact. energy: 2.232 local terms energy: -176.542965 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -28.272 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: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -385.453364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.453364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.453364 (E_RNA) where: Base-Base interactions energy: -225.503 where: short stacking energy: -101.134 Base-Backbone interact. energy: -0.796 local terms energy: -159.153966 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -14.286 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: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -886.336585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.336585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.336585 (E_RNA) where: Base-Base interactions energy: -624.947 where: short stacking energy: -263.375 Base-Backbone interact. energy: -2.255 local terms energy: -259.134672 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -75.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -801.777909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.777909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.777909 (E_RNA) where: Base-Base interactions energy: -555.677 where: short stacking energy: -228.956 Base-Backbone interact. energy: 2.907 local terms energy: -249.007580 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -56.990 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -65.959 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: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -766.680407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.680407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.680407 (E_RNA) where: Base-Base interactions energy: -513.877 where: short stacking energy: -230.885 Base-Backbone interact. energy: -0.625 local terms energy: -252.177987 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -63.194 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: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -759.139492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.139492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.139492 (E_RNA) where: Base-Base interactions energy: -522.482 where: short stacking energy: -231.536 Base-Backbone interact. energy: -0.856 local terms energy: -235.801397 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -70.224 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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -699.436255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.436255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.436255 (E_RNA) where: Base-Base interactions energy: -467.757 where: short stacking energy: -201.483 Base-Backbone interact. energy: -0.644 local terms energy: -231.035295 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -58.385 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: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -723.954142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.954142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.954142 (E_RNA) where: Base-Base interactions energy: -499.171 where: short stacking energy: -208.191 Base-Backbone interact. energy: -0.741 local terms energy: -224.042772 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -63.929 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: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -642.160792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.160792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.160792 (E_RNA) where: Base-Base interactions energy: -442.594 where: short stacking energy: -183.183 Base-Backbone interact. energy: -0.734 local terms energy: -198.832767 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -45.281 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: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -558.424091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.424091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.424091 (E_RNA) where: Base-Base interactions energy: -369.226 where: short stacking energy: -169.251 Base-Backbone interact. energy: 0.419 local terms energy: -189.617421 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -37.716 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: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -378.724521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.724521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.724521 (E_RNA) where: Base-Base interactions energy: -207.681 where: short stacking energy: -123.321 Base-Backbone interact. energy: -1.937 local terms energy: -169.106399 where: bonds (distance) C4'-P energy: -35.247 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -14.580 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: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -397.235520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.235520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.235520 (E_RNA) where: Base-Base interactions energy: -235.023 where: short stacking energy: -109.689 Base-Backbone interact. energy: 1.028 local terms energy: -163.240807 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -22.172 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: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -882.428296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.428296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.428296 (E_RNA) where: Base-Base interactions energy: -626.884 where: short stacking energy: -247.874 Base-Backbone interact. energy: -2.570 local terms energy: -252.974007 where: bonds (distance) C4'-P energy: -50.243 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -72.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -818.650538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.650538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.650538 (E_RNA) where: Base-Base interactions energy: -566.099 where: short stacking energy: -243.467 Base-Backbone interact. energy: 3.709 local terms energy: -256.260997 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -55.696 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -71.119 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: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -783.776537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.776537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.776537 (E_RNA) where: Base-Base interactions energy: -536.833 where: short stacking energy: -239.048 Base-Backbone interact. energy: -0.430 local terms energy: -246.513614 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -60.517 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: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -739.299280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.299280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.299280 (E_RNA) where: Base-Base interactions energy: -500.804 where: short stacking energy: -221.890 Base-Backbone interact. energy: -2.076 local terms energy: -236.419869 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -65.423 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: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -697.012483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.012483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.012483 (E_RNA) where: Base-Base interactions energy: -456.161 where: short stacking energy: -209.602 Base-Backbone interact. energy: -1.645 local terms energy: -239.206362 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -58.989 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: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -684.033874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.033874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.033874 (E_RNA) where: Base-Base interactions energy: -460.755 where: short stacking energy: -194.958 Base-Backbone interact. energy: -2.241 local terms energy: -221.037805 where: bonds (distance) C4'-P energy: -53.091 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -50.142 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: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -690.677751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.677751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.677751 (E_RNA) where: Base-Base interactions energy: -471.300 where: short stacking energy: -211.019 Base-Backbone interact. energy: 0.724 local terms energy: -220.102465 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -61.074 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: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -433.371016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.371016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.371016 (E_RNA) where: Base-Base interactions energy: -263.644 where: short stacking energy: -139.961 Base-Backbone interact. energy: -1.503 local terms energy: -168.223179 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -29.978 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: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -528.232195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.232195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.232195 (E_RNA) where: Base-Base interactions energy: -356.245 where: short stacking energy: -149.476 Base-Backbone interact. energy: 5.477 local terms energy: -177.464073 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -36.609 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: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -455.826461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.826461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.826461 (E_RNA) where: Base-Base interactions energy: -274.010 where: short stacking energy: -118.545 Base-Backbone interact. energy: -0.514 local terms energy: -181.301807 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -19.306 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: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -868.814538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.814538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.814538 (E_RNA) where: Base-Base interactions energy: -612.684 where: short stacking energy: -245.427 Base-Backbone interact. energy: -0.299 local terms energy: -255.831557 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -57.756 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -72.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -845.592422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.592422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.592422 (E_RNA) where: Base-Base interactions energy: -584.095 where: short stacking energy: -267.096 Base-Backbone interact. energy: -0.000 local terms energy: -261.497117 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -58.240 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -72.296 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: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -779.757062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.757062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.757062 (E_RNA) where: Base-Base interactions energy: -531.860 where: short stacking energy: -229.127 Base-Backbone interact. energy: -0.882 local terms energy: -247.014991 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -68.088 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: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -736.861600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.861600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.861600 (E_RNA) where: Base-Base interactions energy: -517.693 where: short stacking energy: -233.058 Base-Backbone interact. energy: -0.486 local terms energy: -218.682890 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -57.957 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: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -705.644806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.644806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.644806 (E_RNA) where: Base-Base interactions energy: -483.858 where: short stacking energy: -198.680 Base-Backbone interact. energy: -0.966 local terms energy: -220.821098 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -57.542 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: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -680.083484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.083484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.083484 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -207.788 Base-Backbone interact. energy: -2.085 local terms energy: -240.045000 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -60.663 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: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -673.422041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.422041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.422041 (E_RNA) where: Base-Base interactions energy: -451.153 where: short stacking energy: -188.909 Base-Backbone interact. energy: -1.987 local terms energy: -220.282217 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -52.988 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: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -462.150572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.150572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.150572 (E_RNA) where: Base-Base interactions energy: -286.637 where: short stacking energy: -143.080 Base-Backbone interact. energy: 1.617 local terms energy: -177.130470 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -27.878 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: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -516.796944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.796944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.796944 (E_RNA) where: Base-Base interactions energy: -326.159 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.874 local terms energy: -189.763361 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -32.897 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: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -455.137318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.137318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.137318 (E_RNA) where: Base-Base interactions energy: -294.370 where: short stacking energy: -129.865 Base-Backbone interact. energy: 1.898 local terms energy: -162.665953 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -19.037 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: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -863.207828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.207828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.207828 (E_RNA) where: Base-Base interactions energy: -611.875 where: short stacking energy: -246.676 Base-Backbone interact. energy: -3.624 local terms energy: -247.709141 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -68.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -833.056556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.056556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.056556 (E_RNA) where: Base-Base interactions energy: -578.420 where: short stacking energy: -264.539 Base-Backbone interact. energy: -0.940 local terms energy: -253.696507 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -73.914 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: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -783.706618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.706618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.706618 (E_RNA) where: Base-Base interactions energy: -536.208 where: short stacking energy: -231.089 Base-Backbone interact. energy: -1.836 local terms energy: -245.662962 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -65.792 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -766.467692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.467692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.467692 (E_RNA) where: Base-Base interactions energy: -530.577 where: short stacking energy: -229.440 Base-Backbone interact. energy: -0.156 local terms energy: -235.734888 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -74.520 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: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -709.897241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.897241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.897241 (E_RNA) where: Base-Base interactions energy: -491.305 where: short stacking energy: -204.779 Base-Backbone interact. energy: -0.090 local terms energy: -218.502638 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -58.053 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: 427 Temperature: 1.150000 Total energy: -719.422907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.422907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.422907 (E_RNA) where: Base-Base interactions energy: -511.182 where: short stacking energy: -205.005 Base-Backbone interact. energy: -1.782 local terms energy: -206.459583 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -49.416 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: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -647.275576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.275576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.275576 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -198.232 Base-Backbone interact. energy: -0.415 local terms energy: -223.087821 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -56.034 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: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -525.391101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.391101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.391101 (E_RNA) where: Base-Base interactions energy: -350.478 where: short stacking energy: -175.556 Base-Backbone interact. energy: -1.483 local terms energy: -173.430722 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -38.339 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: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -484.446544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.446544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.446544 (E_RNA) where: Base-Base interactions energy: -300.605 where: short stacking energy: -145.382 Base-Backbone interact. energy: 0.471 local terms energy: -184.312504 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -29.087 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: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -435.288818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.288818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.288818 (E_RNA) where: Base-Base interactions energy: -265.308 where: short stacking energy: -130.546 Base-Backbone interact. energy: 9.467 local terms energy: -179.447761 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -28.760 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: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -856.592622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.592622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.592622 (E_RNA) where: Base-Base interactions energy: -585.911 where: short stacking energy: -255.805 Base-Backbone interact. energy: -1.000 local terms energy: -269.682068 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -59.410 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -70.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -849.263474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.263474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.263474 (E_RNA) where: Base-Base interactions energy: -598.055 where: short stacking energy: -235.736 Base-Backbone interact. energy: -1.151 local terms energy: -250.058077 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -71.759 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: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -771.721017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.721017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.721017 (E_RNA) where: Base-Base interactions energy: -534.947 where: short stacking energy: -235.447 Base-Backbone interact. energy: -0.567 local terms energy: -236.206875 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -68.354 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: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -747.148887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.148887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.148887 (E_RNA) where: Base-Base interactions energy: -506.336 where: short stacking energy: -231.135 Base-Backbone interact. energy: -0.569 local terms energy: -240.243357 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -54.692 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -63.869 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: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -720.273719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.273719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.273719 (E_RNA) where: Base-Base interactions energy: -497.385 where: short stacking energy: -194.839 Base-Backbone interact. energy: -1.898 local terms energy: -220.990730 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -52.990 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: 428 Temperature: 1.150000 Total energy: -724.277580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.277580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.277580 (E_RNA) where: Base-Base interactions energy: -497.041 where: short stacking energy: -210.842 Base-Backbone interact. energy: 1.881 local terms energy: -229.117572 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -56.043 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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -658.763183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.763183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.763183 (E_RNA) where: Base-Base interactions energy: -451.714 where: short stacking energy: -199.163 Base-Backbone interact. energy: 1.299 local terms energy: -208.347760 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -60.326 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: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -543.689321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.689321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.689321 (E_RNA) where: Base-Base interactions energy: -370.588 where: short stacking energy: -177.420 Base-Backbone interact. energy: 0.925 local terms energy: -174.027203 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -40.411 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: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -477.543696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.543696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.543696 (E_RNA) where: Base-Base interactions energy: -287.677 where: short stacking energy: -134.872 Base-Backbone interact. energy: 0.258 local terms energy: -190.123982 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -27.988 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: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -453.022041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.022041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.022041 (E_RNA) where: Base-Base interactions energy: -295.185 where: short stacking energy: -145.211 Base-Backbone interact. energy: -0.066 local terms energy: -157.771084 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -33.536 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: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -849.860195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.860195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.860195 (E_RNA) where: Base-Base interactions energy: -592.827 where: short stacking energy: -268.097 Base-Backbone interact. energy: -0.058 local terms energy: -256.974568 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -72.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -857.054531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.054531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.054531 (E_RNA) where: Base-Base interactions energy: -614.964 where: short stacking energy: -236.657 Base-Backbone interact. energy: -0.819 local terms energy: -241.271355 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -66.552 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: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -783.624490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.624490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.624490 (E_RNA) where: Base-Base interactions energy: -536.478 where: short stacking energy: -234.503 Base-Backbone interact. energy: -0.571 local terms energy: -246.574565 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -63.291 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: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -740.969700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.969700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.969700 (E_RNA) where: Base-Base interactions energy: -514.359 where: short stacking energy: -225.272 Base-Backbone interact. energy: -0.253 local terms energy: -226.357202 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -57.101 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -721.967249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.967249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.967249 (E_RNA) where: Base-Base interactions energy: -485.178 where: short stacking energy: -212.657 Base-Backbone interact. energy: 0.918 local terms energy: -237.707100 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -58.089 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: 429 Temperature: 1.150000 Total energy: -693.804871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.804871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.804871 (E_RNA) where: Base-Base interactions energy: -485.219 where: short stacking energy: -192.419 Base-Backbone interact. energy: -0.724 local terms energy: -207.860909 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -54.128 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: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -644.890182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.890182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.890182 (E_RNA) where: Base-Base interactions energy: -410.635 where: short stacking energy: -182.976 Base-Backbone interact. energy: -1.317 local terms energy: -232.937308 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -50.310 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: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -534.118118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.118118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.118118 (E_RNA) where: Base-Base interactions energy: -361.921 where: short stacking energy: -148.419 Base-Backbone interact. energy: 0.103 local terms energy: -172.300785 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -34.768 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: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -476.881450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.881450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.881450 (E_RNA) where: Base-Base interactions energy: -291.422 where: short stacking energy: -148.286 Base-Backbone interact. energy: -0.512 local terms energy: -184.947200 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -29.299 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: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -447.777925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.777925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.777925 (E_RNA) where: Base-Base interactions energy: -267.924 where: short stacking energy: -136.897 Base-Backbone interact. energy: -0.988 local terms energy: -178.865479 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -32.054 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: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -855.312166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.312166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.312166 (E_RNA) where: Base-Base interactions energy: -578.524 where: short stacking energy: -256.343 Base-Backbone interact. energy: -0.657 local terms energy: -276.131551 where: bonds (distance) C4'-P energy: -51.494 bonds (distance) P-C4' energy: -54.757 flat angles C4'-P-C4' energy: -56.867 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -73.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -848.068643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.068643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.068643 (E_RNA) where: Base-Base interactions energy: -598.823 where: short stacking energy: -246.082 Base-Backbone interact. energy: 0.344 local terms energy: -249.589761 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -73.886 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: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -805.484358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.484358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.484358 (E_RNA) where: Base-Base interactions energy: -544.742 where: short stacking energy: -248.681 Base-Backbone interact. energy: -0.323 local terms energy: -260.419222 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -78.828 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: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -785.483421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.483421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.483421 (E_RNA) where: Base-Base interactions energy: -543.107 where: short stacking energy: -247.484 Base-Backbone interact. energy: -0.076 local terms energy: -242.299682 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -71.576 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: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -731.119974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.119974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.119974 (E_RNA) where: Base-Base interactions energy: -508.842 where: short stacking energy: -206.531 Base-Backbone interact. energy: 3.951 local terms energy: -226.229214 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -48.336 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: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -685.238382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.238382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.238382 (E_RNA) where: Base-Base interactions energy: -462.939 where: short stacking energy: -190.504 Base-Backbone interact. energy: -0.359 local terms energy: -221.939951 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -46.198 tors. eta vs tors. theta energy: -48.388 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: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -546.356983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.356983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.356983 (E_RNA) where: Base-Base interactions energy: -372.467 where: short stacking energy: -173.187 Base-Backbone interact. energy: 1.209 local terms energy: -175.099593 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -39.311 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: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -638.740513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.740513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.740513 (E_RNA) where: Base-Base interactions energy: -429.899 where: short stacking energy: -185.024 Base-Backbone interact. energy: 0.015 local terms energy: -208.856413 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -43.276 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: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -478.342469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.342469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.342469 (E_RNA) where: Base-Base interactions energy: -292.527 where: short stacking energy: -156.021 Base-Backbone interact. energy: -1.083 local terms energy: -184.731799 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -38.121 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: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -439.837149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.837149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.837149 (E_RNA) where: Base-Base interactions energy: -270.363 where: short stacking energy: -128.445 Base-Backbone interact. energy: 3.151 local terms energy: -172.625645 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -25.320 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: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -846.790388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.790388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.790388 (E_RNA) where: Base-Base interactions energy: -576.195 where: short stacking energy: -253.829 Base-Backbone interact. energy: -0.729 local terms energy: -269.866060 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -66.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -859.829508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.829508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.829508 (E_RNA) where: Base-Base interactions energy: -604.481 where: short stacking energy: -248.021 Base-Backbone interact. energy: -1.135 local terms energy: -254.213574 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -72.866 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: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -819.166744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.166744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.166744 (E_RNA) where: Base-Base interactions energy: -552.903 where: short stacking energy: -256.065 Base-Backbone interact. energy: 2.038 local terms energy: -268.300833 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -73.871 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: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -778.780774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.780774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.780774 (E_RNA) where: Base-Base interactions energy: -543.206 where: short stacking energy: -227.776 Base-Backbone interact. energy: -0.507 local terms energy: -235.067429 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -63.346 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: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -755.951544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.951544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.951544 (E_RNA) where: Base-Base interactions energy: -509.995 where: short stacking energy: -221.972 Base-Backbone interact. energy: -0.596 local terms energy: -245.359867 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -63.312 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: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -711.606060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.606060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.606060 (E_RNA) where: Base-Base interactions energy: -488.702 where: short stacking energy: -205.268 Base-Backbone interact. energy: 0.358 local terms energy: -223.261690 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -65.519 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: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -551.863514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.863514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.863514 (E_RNA) where: Base-Base interactions energy: -355.410 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.973 local terms energy: -195.481209 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -37.967 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: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -571.456025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.456025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.456025 (E_RNA) where: Base-Base interactions energy: -374.247 where: short stacking energy: -176.807 Base-Backbone interact. energy: 3.652 local terms energy: -200.860992 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -32.337 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: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -446.769376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.769376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.769376 (E_RNA) where: Base-Base interactions energy: -269.930 where: short stacking energy: -131.912 Base-Backbone interact. energy: -2.169 local terms energy: -174.669784 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -27.299 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: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -340.305241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.305241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.305241 (E_RNA) where: Base-Base interactions energy: -215.210 where: short stacking energy: -80.466 Base-Backbone interact. energy: -1.117 local terms energy: -123.978261 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -3.751 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: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -885.912187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.912187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.912187 (E_RNA) where: Base-Base interactions energy: -609.397 where: short stacking energy: -257.338 Base-Backbone interact. energy: 1.626 local terms energy: -278.140554 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -41.389 tors. eta vs tors. theta energy: -79.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -831.176371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.176371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.176371 (E_RNA) where: Base-Base interactions energy: -563.870 where: short stacking energy: -249.621 Base-Backbone interact. energy: -0.451 local terms energy: -266.855346 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -63.192 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -789.937591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.937591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.937591 (E_RNA) where: Base-Base interactions energy: -538.496 where: short stacking energy: -240.639 Base-Backbone interact. energy: -0.423 local terms energy: -251.018219 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -70.646 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: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -763.321915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.321915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.321915 (E_RNA) where: Base-Base interactions energy: -527.015 where: short stacking energy: -230.641 Base-Backbone interact. energy: 0.577 local terms energy: -236.883885 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -62.350 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: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -749.207152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.207152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.207152 (E_RNA) where: Base-Base interactions energy: -506.035 where: short stacking energy: -223.590 Base-Backbone interact. energy: -0.691 local terms energy: -242.480552 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -70.498 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: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -711.635541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.635541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.635541 (E_RNA) where: Base-Base interactions energy: -469.423 where: short stacking energy: -205.256 Base-Backbone interact. energy: -1.497 local terms energy: -240.715686 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -66.305 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -616.236311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.236311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.236311 (E_RNA) where: Base-Base interactions energy: -406.473 where: short stacking energy: -200.271 Base-Backbone interact. energy: -0.748 local terms energy: -209.015621 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -53.942 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: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -549.387426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.387426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.387426 (E_RNA) where: Base-Base interactions energy: -364.100 where: short stacking energy: -163.338 Base-Backbone interact. energy: 1.649 local terms energy: -186.936113 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -31.462 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: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -394.431543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.431543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.431543 (E_RNA) where: Base-Base interactions energy: -246.659 where: short stacking energy: -115.215 Base-Backbone interact. energy: -1.140 local terms energy: -146.632720 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -10.954 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: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -441.883766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.883766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.883766 (E_RNA) where: Base-Base interactions energy: -250.706 where: short stacking energy: -129.187 Base-Backbone interact. energy: -1.132 local terms energy: -190.046395 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -33.649 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: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -885.198142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.198142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.198142 (E_RNA) where: Base-Base interactions energy: -622.058 where: short stacking energy: -255.083 Base-Backbone interact. energy: -2.515 local terms energy: -260.625473 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -58.584 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -77.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -832.534101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.534101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.534101 (E_RNA) where: Base-Base interactions energy: -565.377 where: short stacking energy: -252.333 Base-Backbone interact. energy: -0.302 local terms energy: -266.855196 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -71.382 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: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -803.897032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.897032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.897032 (E_RNA) where: Base-Base interactions energy: -544.924 where: short stacking energy: -246.832 Base-Backbone interact. energy: -0.931 local terms energy: -258.041146 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -75.207 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: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -755.078949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.078949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.078949 (E_RNA) where: Base-Base interactions energy: -530.927 where: short stacking energy: -237.549 Base-Backbone interact. energy: -0.659 local terms energy: -223.493167 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -57.146 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: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -733.013717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.013717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.013717 (E_RNA) where: Base-Base interactions energy: -514.019 where: short stacking energy: -217.297 Base-Backbone interact. energy: -0.328 local terms energy: -218.666588 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -57.839 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: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -702.827220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.827220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.827220 (E_RNA) where: Base-Base interactions energy: -483.575 where: short stacking energy: -212.895 Base-Backbone interact. energy: -0.411 local terms energy: -218.841857 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -54.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -636.100039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.100039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.100039 (E_RNA) where: Base-Base interactions energy: -446.393 where: short stacking energy: -198.446 Base-Backbone interact. energy: -0.410 local terms energy: -189.297907 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -49.334 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: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -562.247792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.247792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.247792 (E_RNA) where: Base-Base interactions energy: -381.694 where: short stacking energy: -170.434 Base-Backbone interact. energy: 0.791 local terms energy: -181.344875 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -37.825 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: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -369.809175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.809175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.809175 (E_RNA) where: Base-Base interactions energy: -204.866 where: short stacking energy: -102.856 Base-Backbone interact. energy: 0.612 local terms energy: -165.555141 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -11.558 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: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -464.050094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.050094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.050094 (E_RNA) where: Base-Base interactions energy: -285.808 where: short stacking energy: -145.990 Base-Backbone interact. energy: -0.502 local terms energy: -177.740442 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -29.996 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: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -892.543113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.543113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.543113 (E_RNA) where: Base-Base interactions energy: -621.108 where: short stacking energy: -269.123 Base-Backbone interact. energy: -1.681 local terms energy: -269.753994 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -78.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -815.186212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.186212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.186212 (E_RNA) where: Base-Base interactions energy: -571.724 where: short stacking energy: -243.113 Base-Backbone interact. energy: -2.127 local terms energy: -241.335539 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -68.865 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: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -809.559288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.559288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.559288 (E_RNA) where: Base-Base interactions energy: -561.221 where: short stacking energy: -267.576 Base-Backbone interact. energy: -0.724 local terms energy: -247.614081 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -75.994 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: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -743.806039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.806039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.806039 (E_RNA) where: Base-Base interactions energy: -507.173 where: short stacking energy: -222.829 Base-Backbone interact. energy: -2.786 local terms energy: -233.847248 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -56.206 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: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -721.331892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.331892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.331892 (E_RNA) where: Base-Base interactions energy: -483.926 where: short stacking energy: -208.028 Base-Backbone interact. energy: -0.975 local terms energy: -236.430718 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -56.661 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: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -713.090908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.090908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.090908 (E_RNA) where: Base-Base interactions energy: -481.751 where: short stacking energy: -213.551 Base-Backbone interact. energy: 0.458 local terms energy: -231.797753 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -64.484 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: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -643.160838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.160838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.160838 (E_RNA) where: Base-Base interactions energy: -434.469 where: short stacking energy: -206.685 Base-Backbone interact. energy: -1.355 local terms energy: -207.336629 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -54.676 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: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -523.116338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.116338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.116338 (E_RNA) where: Base-Base interactions energy: -357.002 where: short stacking energy: -134.690 Base-Backbone interact. energy: 0.827 local terms energy: -166.940696 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -24.774 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: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -442.741543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.741543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.741543 (E_RNA) where: Base-Base interactions energy: -262.877 where: short stacking energy: -127.896 Base-Backbone interact. energy: -0.573 local terms energy: -179.291550 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -23.595 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: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -374.551003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.551003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.551003 (E_RNA) where: Base-Base interactions energy: -224.032 where: short stacking energy: -113.749 Base-Backbone interact. energy: 1.191 local terms energy: -151.709648 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -17.514 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: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -882.003693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.003693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.003693 (E_RNA) where: Base-Base interactions energy: -617.428 where: short stacking energy: -265.765 Base-Backbone interact. energy: -0.892 local terms energy: -263.684127 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -75.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -845.855109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.855109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.855109 (E_RNA) where: Base-Base interactions energy: -580.362 where: short stacking energy: -267.510 Base-Backbone interact. energy: -0.093 local terms energy: -265.399662 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -80.659 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: 435 Temperature: 1.000000 Total energy: -801.362977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.362977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.362977 (E_RNA) where: Base-Base interactions energy: -533.577 where: short stacking energy: -214.623 Base-Backbone interact. energy: -1.473 local terms energy: -266.312528 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -66.355 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: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -764.588961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.588961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.588961 (E_RNA) where: Base-Base interactions energy: -521.938 where: short stacking energy: -216.790 Base-Backbone interact. energy: -0.289 local terms energy: -242.361955 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -56.988 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: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -736.256269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.256269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.256269 (E_RNA) where: Base-Base interactions energy: -499.848 where: short stacking energy: -218.521 Base-Backbone interact. energy: -0.456 local terms energy: -235.952991 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -64.396 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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -732.934610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.934610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.934610 (E_RNA) where: Base-Base interactions energy: -500.762 where: short stacking energy: -209.199 Base-Backbone interact. energy: -0.730 local terms energy: -231.443092 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -61.356 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: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -634.030317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.030317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.030317 (E_RNA) where: Base-Base interactions energy: -416.443 where: short stacking energy: -188.969 Base-Backbone interact. energy: -0.018 local terms energy: -217.569057 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -47.215 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: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -533.303085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.303085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.303085 (E_RNA) where: Base-Base interactions energy: -361.696 where: short stacking energy: -151.394 Base-Backbone interact. energy: 1.013 local terms energy: -172.619734 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -30.848 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: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -429.223476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.223476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.223476 (E_RNA) where: Base-Base interactions energy: -251.364 where: short stacking energy: -130.053 Base-Backbone interact. energy: 0.984 local terms energy: -178.843404 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -20.837 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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -405.550107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.550107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.550107 (E_RNA) where: Base-Base interactions energy: -234.819 where: short stacking energy: -111.486 Base-Backbone interact. energy: -0.728 local terms energy: -170.002633 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -22.549 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: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -876.068787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.068787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.068787 (E_RNA) where: Base-Base interactions energy: -615.116 where: short stacking energy: -251.168 Base-Backbone interact. energy: -0.828 local terms energy: -260.124667 where: bonds (distance) C4'-P energy: -51.898 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -73.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -847.896180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.896180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.896180 (E_RNA) where: Base-Base interactions energy: -586.296 where: short stacking energy: -260.377 Base-Backbone interact. energy: -0.364 local terms energy: -261.236484 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -53.250 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -75.672 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: 436 Temperature: 1.000000 Total energy: -818.184083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.184083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.184083 (E_RNA) where: Base-Base interactions energy: -563.909 where: short stacking energy: -231.025 Base-Backbone interact. energy: 1.991 local terms energy: -256.266115 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -66.356 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: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -760.948317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.948317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.948317 (E_RNA) where: Base-Base interactions energy: -515.680 where: short stacking energy: -237.800 Base-Backbone interact. energy: -0.503 local terms energy: -244.765928 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -65.109 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: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -759.669387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.669387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.669387 (E_RNA) where: Base-Base interactions energy: -523.848 where: short stacking energy: -230.163 Base-Backbone interact. energy: -0.181 local terms energy: -235.639885 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -68.467 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -700.585713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.585713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.585713 (E_RNA) where: Base-Base interactions energy: -471.162 where: short stacking energy: -184.811 Base-Backbone interact. energy: -1.576 local terms energy: -227.847559 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -47.104 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: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -642.438285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.438285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.438285 (E_RNA) where: Base-Base interactions energy: -440.462 where: short stacking energy: -196.661 Base-Backbone interact. energy: -1.076 local terms energy: -200.901074 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -55.598 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: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -606.329168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.329168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.329168 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -178.630 Base-Backbone interact. energy: -0.997 local terms energy: -184.725407 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -41.201 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: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -439.671649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.671649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.671649 (E_RNA) where: Base-Base interactions energy: -282.055 where: short stacking energy: -125.364 Base-Backbone interact. energy: -1.360 local terms energy: -156.257232 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -16.224 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: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -452.997708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.997708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.997708 (E_RNA) where: Base-Base interactions energy: -261.431 where: short stacking energy: -126.129 Base-Backbone interact. energy: -1.393 local terms energy: -190.174496 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -30.973 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: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -888.140515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.140515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.140515 (E_RNA) where: Base-Base interactions energy: -620.007 where: short stacking energy: -258.283 Base-Backbone interact. energy: -2.912 local terms energy: -265.221711 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -71.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -828.673985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.673985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.673985 (E_RNA) where: Base-Base interactions energy: -572.192 where: short stacking energy: -253.429 Base-Backbone interact. energy: 0.737 local terms energy: -257.218713 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -72.056 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: 437 Temperature: 1.000000 Total energy: -808.253040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.253040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.253040 (E_RNA) where: Base-Base interactions energy: -561.105 where: short stacking energy: -229.702 Base-Backbone interact. energy: -2.304 local terms energy: -244.844210 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -67.298 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: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -758.863150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.863150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.863150 (E_RNA) where: Base-Base interactions energy: -534.703 where: short stacking energy: -226.449 Base-Backbone interact. energy: 0.541 local terms energy: -224.701355 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -58.727 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: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -772.368333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.368333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.368333 (E_RNA) where: Base-Base interactions energy: -519.944 where: short stacking energy: -226.689 Base-Backbone interact. energy: 0.793 local terms energy: -253.217511 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -66.133 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: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -707.632227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.632227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.632227 (E_RNA) where: Base-Base interactions energy: -481.915 where: short stacking energy: -203.152 Base-Backbone interact. energy: -0.880 local terms energy: -224.837590 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -53.703 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: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -633.753747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.753747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.753747 (E_RNA) where: Base-Base interactions energy: -417.077 where: short stacking energy: -194.026 Base-Backbone interact. energy: -0.936 local terms energy: -215.740612 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -52.605 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: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -578.106152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.106152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.106152 (E_RNA) where: Base-Base interactions energy: -382.726 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.710 local terms energy: -194.670450 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -34.772 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: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -446.793998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.793998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.793998 (E_RNA) where: Base-Base interactions energy: -282.939 where: short stacking energy: -129.106 Base-Backbone interact. energy: -0.653 local terms energy: -163.201982 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -13.562 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: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -440.036811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.036811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.036811 (E_RNA) where: Base-Base interactions energy: -286.029 where: short stacking energy: -137.644 Base-Backbone interact. energy: 1.038 local terms energy: -155.045961 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -29.593 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: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -889.027883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.027883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.027883 (E_RNA) where: Base-Base interactions energy: -627.700 where: short stacking energy: -264.154 Base-Backbone interact. energy: -0.160 local terms energy: -261.167646 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -75.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -821.318742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.318742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.318742 (E_RNA) where: Base-Base interactions energy: -559.741 where: short stacking energy: -258.518 Base-Backbone interact. energy: 0.901 local terms energy: -262.478849 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -74.493 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: 438 Temperature: 1.000000 Total energy: -802.144095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.144095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.144095 (E_RNA) where: Base-Base interactions energy: -569.165 where: short stacking energy: -234.770 Base-Backbone interact. energy: 3.712 local terms energy: -236.691873 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -60.609 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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -770.179450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.179450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.179450 (E_RNA) where: Base-Base interactions energy: -536.081 where: short stacking energy: -220.802 Base-Backbone interact. energy: -2.163 local terms energy: -231.935624 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -59.650 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: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -755.850915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.850915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.850915 (E_RNA) where: Base-Base interactions energy: -528.676 where: short stacking energy: -224.444 Base-Backbone interact. energy: -0.959 local terms energy: -226.215467 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -66.630 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: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -697.119742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.119742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.119742 (E_RNA) where: Base-Base interactions energy: -488.242 where: short stacking energy: -193.763 Base-Backbone interact. energy: -0.649 local terms energy: -208.228943 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -48.084 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: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -633.105070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.105070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.105070 (E_RNA) where: Base-Base interactions energy: -421.202 where: short stacking energy: -190.380 Base-Backbone interact. energy: -0.427 local terms energy: -211.475859 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -49.001 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: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -532.586904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.586904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.586904 (E_RNA) where: Base-Base interactions energy: -358.506 where: short stacking energy: -150.311 Base-Backbone interact. energy: -1.163 local terms energy: -172.917744 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -26.129 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: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -469.264985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.264985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.264985 (E_RNA) where: Base-Base interactions energy: -306.663 where: short stacking energy: -128.138 Base-Backbone interact. energy: -0.153 local terms energy: -162.449215 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -23.495 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: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -402.179517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.179517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.179517 (E_RNA) where: Base-Base interactions energy: -242.459 where: short stacking energy: -133.679 Base-Backbone interact. energy: -1.571 local terms energy: -158.149989 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -21.743 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: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -889.282432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.282432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.282432 (E_RNA) where: Base-Base interactions energy: -629.710 where: short stacking energy: -258.139 Base-Backbone interact. energy: -1.233 local terms energy: -258.339497 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -77.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -842.041551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.041551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.041551 (E_RNA) where: Base-Base interactions energy: -575.924 where: short stacking energy: -263.619 Base-Backbone interact. energy: -0.020 local terms energy: -266.097383 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -57.966 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -75.759 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: 439 Temperature: 1.000000 Total energy: -817.627378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.627378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.627378 (E_RNA) where: Base-Base interactions energy: -583.037 where: short stacking energy: -248.592 Base-Backbone interact. energy: -1.490 local terms energy: -233.100556 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -66.539 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: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -777.939767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.939767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.939767 (E_RNA) where: Base-Base interactions energy: -523.496 where: short stacking energy: -235.625 Base-Backbone interact. energy: -0.267 local terms energy: -254.176860 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -75.066 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: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -758.370697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.370697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.370697 (E_RNA) where: Base-Base interactions energy: -535.260 where: short stacking energy: -217.804 Base-Backbone interact. energy: -0.400 local terms energy: -222.710359 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -58.204 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: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -675.721818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.721818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.721818 (E_RNA) where: Base-Base interactions energy: -461.657 where: short stacking energy: -182.901 Base-Backbone interact. energy: -1.431 local terms energy: -212.633490 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -47.406 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: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -614.379841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.379841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.379841 (E_RNA) where: Base-Base interactions energy: -408.299 where: short stacking energy: -177.024 Base-Backbone interact. energy: -1.637 local terms energy: -204.444156 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -47.092 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: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -557.677717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.677717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.677717 (E_RNA) where: Base-Base interactions energy: -381.863 where: short stacking energy: -174.383 Base-Backbone interact. energy: 0.064 local terms energy: -175.878861 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -36.976 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: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -452.427910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.427910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.427910 (E_RNA) where: Base-Base interactions energy: -280.555 where: short stacking energy: -134.715 Base-Backbone interact. energy: -2.434 local terms energy: -169.438270 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -29.182 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: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -366.119904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.119904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.119904 (E_RNA) where: Base-Base interactions energy: -219.596 where: short stacking energy: -114.873 Base-Backbone interact. energy: -0.516 local terms energy: -146.007113 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -17.033 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: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -895.881486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.881486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.881486 (E_RNA) where: Base-Base interactions energy: -627.339 where: short stacking energy: -242.915 Base-Backbone interact. energy: -1.072 local terms energy: -267.470989 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -52.132 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -74.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -824.321416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.321416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.321416 (E_RNA) where: Base-Base interactions energy: -562.580 where: short stacking energy: -255.043 Base-Backbone interact. energy: -0.568 local terms energy: -261.173460 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -82.010 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: 440 Temperature: 1.000000 Total energy: -819.398284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.398284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.398284 (E_RNA) where: Base-Base interactions energy: -577.288 where: short stacking energy: -229.336 Base-Backbone interact. energy: -1.556 local terms energy: -240.554197 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -59.947 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: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -767.890169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.890169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.890169 (E_RNA) where: Base-Base interactions energy: -531.050 where: short stacking energy: -225.482 Base-Backbone interact. energy: -0.420 local terms energy: -236.419483 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -38.857 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -67.760 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: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -749.049887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.049887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.049887 (E_RNA) where: Base-Base interactions energy: -512.158 where: short stacking energy: -210.012 Base-Backbone interact. energy: -1.120 local terms energy: -235.772424 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -64.142 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: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -736.243072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.243072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.243072 (E_RNA) where: Base-Base interactions energy: -504.076 where: short stacking energy: -205.793 Base-Backbone interact. energy: -0.885 local terms energy: -231.282033 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -57.887 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: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -640.376822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.376822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.376822 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -179.619 Base-Backbone interact. energy: -0.886 local terms energy: -208.578864 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -49.615 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: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -569.308207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.308207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.308207 (E_RNA) where: Base-Base interactions energy: -373.373 where: short stacking energy: -165.074 Base-Backbone interact. energy: -2.706 local terms energy: -193.229833 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -41.436 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: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -470.986046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.986046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.986046 (E_RNA) where: Base-Base interactions energy: -292.281 where: short stacking energy: -125.791 Base-Backbone interact. energy: -0.911 local terms energy: -177.793945 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -25.615 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: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -363.880288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.880288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.880288 (E_RNA) where: Base-Base interactions energy: -215.691 where: short stacking energy: -104.495 Base-Backbone interact. energy: -1.281 local terms energy: -146.907833 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -8.376 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: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -889.992117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.992117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.992117 (E_RNA) where: Base-Base interactions energy: -621.304 where: short stacking energy: -250.367 Base-Backbone interact. energy: -1.048 local terms energy: -267.639826 where: bonds (distance) C4'-P energy: -54.251 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -72.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -848.867824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.867824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.867824 (E_RNA) where: Base-Base interactions energy: -594.125 where: short stacking energy: -257.545 Base-Backbone interact. energy: -2.143 local terms energy: -252.599531 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -68.846 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: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -804.957258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.957258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.957258 (E_RNA) where: Base-Base interactions energy: -551.940 where: short stacking energy: -229.311 Base-Backbone interact. energy: -1.318 local terms energy: -251.698881 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -68.590 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: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -767.821320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.821320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.821320 (E_RNA) where: Base-Base interactions energy: -524.899 where: short stacking energy: -216.290 Base-Backbone interact. energy: 0.571 local terms energy: -243.493293 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -52.451 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: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -760.877453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.877453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.877453 (E_RNA) where: Base-Base interactions energy: -533.204 where: short stacking energy: -231.305 Base-Backbone interact. energy: -0.833 local terms energy: -226.840786 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -66.224 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: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -688.142596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.142596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.142596 (E_RNA) where: Base-Base interactions energy: -456.872 where: short stacking energy: -200.106 Base-Backbone interact. energy: 1.468 local terms energy: -232.738627 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -55.291 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: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -647.046509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.046509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.046509 (E_RNA) where: Base-Base interactions energy: -433.820 where: short stacking energy: -204.914 Base-Backbone interact. energy: -1.778 local terms energy: -211.448884 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -52.333 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: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -506.725564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.725564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.725564 (E_RNA) where: Base-Base interactions energy: -313.248 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.702 local terms energy: -192.775556 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -43.733 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: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -483.427894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.427894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.427894 (E_RNA) where: Base-Base interactions energy: -314.053 where: short stacking energy: -139.587 Base-Backbone interact. energy: 0.906 local terms energy: -170.280338 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -20.330 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: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -350.651199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.651199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.651199 (E_RNA) where: Base-Base interactions energy: -183.483 where: short stacking energy: -99.928 Base-Backbone interact. energy: 0.078 local terms energy: -167.246181 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -14.845 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: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -905.631586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.631586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.631586 (E_RNA) where: Base-Base interactions energy: -637.446 where: short stacking energy: -254.204 Base-Backbone interact. energy: 2.942 local terms energy: -271.126880 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -74.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -854.617687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.617687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.617687 (E_RNA) where: Base-Base interactions energy: -594.281 where: short stacking energy: -245.831 Base-Backbone interact. energy: -1.846 local terms energy: -258.490491 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -53.289 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -65.651 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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -820.242409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.242409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.242409 (E_RNA) where: Base-Base interactions energy: -557.235 where: short stacking energy: -250.699 Base-Backbone interact. energy: -0.881 local terms energy: -262.126906 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -38.475 tors. eta vs tors. theta energy: -74.984 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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -745.756465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.756465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.756465 (E_RNA) where: Base-Base interactions energy: -515.331 where: short stacking energy: -224.188 Base-Backbone interact. energy: -0.931 local terms energy: -229.494265 where: bonds (distance) C4'-P energy: -48.444 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -62.748 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: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -750.152490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.152490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.152490 (E_RNA) where: Base-Base interactions energy: -516.760 where: short stacking energy: -222.224 Base-Backbone interact. energy: -1.661 local terms energy: -231.731721 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -61.539 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -675.283451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.283451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.283451 (E_RNA) where: Base-Base interactions energy: -465.287 where: short stacking energy: -197.856 Base-Backbone interact. energy: -0.029 local terms energy: -209.967924 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -38.946 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -55.572 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: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -636.542961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.542961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.542961 (E_RNA) where: Base-Base interactions energy: -414.558 where: short stacking energy: -176.602 Base-Backbone interact. energy: -1.787 local terms energy: -220.197979 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -48.826 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: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -492.447761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.447761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.447761 (E_RNA) where: Base-Base interactions energy: -294.857 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.768 local terms energy: -196.822843 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -34.614 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: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -518.702177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.702177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.702177 (E_RNA) where: Base-Base interactions energy: -350.857 where: short stacking energy: -153.860 Base-Backbone interact. energy: 0.589 local terms energy: -168.434946 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -29.337 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: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -382.844175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.844175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.844175 (E_RNA) where: Base-Base interactions energy: -221.467 where: short stacking energy: -105.329 Base-Backbone interact. energy: 3.437 local terms energy: -164.814171 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -18.046 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: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -885.215544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.215544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.215544 (E_RNA) where: Base-Base interactions energy: -629.018 where: short stacking energy: -262.070 Base-Backbone interact. energy: -1.870 local terms energy: -254.328339 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -73.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -834.344788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.344788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.344788 (E_RNA) where: Base-Base interactions energy: -592.419 where: short stacking energy: -248.550 Base-Backbone interact. energy: -1.230 local terms energy: -240.695876 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -65.079 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: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -820.245604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.245604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.245604 (E_RNA) where: Base-Base interactions energy: -569.703 where: short stacking energy: -258.464 Base-Backbone interact. energy: -2.303 local terms energy: -248.239625 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -51.004 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -77.982 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: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -752.627778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.627778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.627778 (E_RNA) where: Base-Base interactions energy: -524.157 where: short stacking energy: -227.648 Base-Backbone interact. energy: 0.764 local terms energy: -229.235076 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -59.079 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -771.561336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.561336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.561336 (E_RNA) where: Base-Base interactions energy: -522.591 where: short stacking energy: -228.330 Base-Backbone interact. energy: -0.737 local terms energy: -248.233494 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -73.556 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: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -692.641668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.641668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.641668 (E_RNA) where: Base-Base interactions energy: -483.609 where: short stacking energy: -220.444 Base-Backbone interact. energy: -0.202 local terms energy: -208.830195 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -61.729 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: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -624.018283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.018283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.018283 (E_RNA) where: Base-Base interactions energy: -417.333 where: short stacking energy: -187.621 Base-Backbone interact. energy: -1.430 local terms energy: -205.255418 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -50.197 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: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -575.013741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.013741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.013741 (E_RNA) where: Base-Base interactions energy: -370.327 where: short stacking energy: -170.819 Base-Backbone interact. energy: -1.232 local terms energy: -203.454038 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -47.234 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: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -469.755182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.755182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.755182 (E_RNA) where: Base-Base interactions energy: -302.273 where: short stacking energy: -142.612 Base-Backbone interact. energy: -0.555 local terms energy: -166.926960 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -27.093 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: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -361.900333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.900333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.900333 (E_RNA) where: Base-Base interactions energy: -211.168 where: short stacking energy: -93.761 Base-Backbone interact. energy: -0.559 local terms energy: -150.173223 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -7.727 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: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -894.602843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.602843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.602843 (E_RNA) where: Base-Base interactions energy: -627.353 where: short stacking energy: -259.610 Base-Backbone interact. energy: -0.004 local terms energy: -267.245455 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -79.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -824.421880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.421880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.421880 (E_RNA) where: Base-Base interactions energy: -582.005 where: short stacking energy: -232.401 Base-Backbone interact. energy: -0.398 local terms energy: -242.018248 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -64.750 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: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -806.760538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.760538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.760538 (E_RNA) where: Base-Base interactions energy: -555.168 where: short stacking energy: -252.131 Base-Backbone interact. energy: -0.313 local terms energy: -251.279137 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -69.778 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: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -772.953045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.953045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.953045 (E_RNA) where: Base-Base interactions energy: -524.456 where: short stacking energy: -234.193 Base-Backbone interact. energy: -0.934 local terms energy: -247.563550 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -66.968 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: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -749.211466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.211466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.211466 (E_RNA) where: Base-Base interactions energy: -512.566 where: short stacking energy: -221.862 Base-Backbone interact. energy: -0.596 local terms energy: -236.049288 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -66.317 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: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -705.763294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.763294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.763294 (E_RNA) where: Base-Base interactions energy: -481.435 where: short stacking energy: -198.372 Base-Backbone interact. energy: -0.551 local terms energy: -223.777369 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -51.395 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: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -636.813992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.813992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.813992 (E_RNA) where: Base-Base interactions energy: -404.949 where: short stacking energy: -188.647 Base-Backbone interact. energy: -0.652 local terms energy: -231.212487 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -54.130 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -56.533 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: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -572.079633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.079633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.079633 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -173.754 Base-Backbone interact. energy: -1.785 local terms energy: -191.660029 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -43.390 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: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -474.901066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.901066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.901066 (E_RNA) where: Base-Base interactions energy: -293.865 where: short stacking energy: -140.581 Base-Backbone interact. energy: -0.136 local terms energy: -180.899810 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -28.316 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: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -363.660500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.660500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.660500 (E_RNA) where: Base-Base interactions energy: -199.363 where: short stacking energy: -108.110 Base-Backbone interact. energy: 4.599 local terms energy: -168.896230 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -47.680 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -18.365 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: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -898.710747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.710747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.710747 (E_RNA) where: Base-Base interactions energy: -631.335 where: short stacking energy: -262.316 Base-Backbone interact. energy: -1.757 local terms energy: -265.618952 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -73.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -827.912274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.912274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.912274 (E_RNA) where: Base-Base interactions energy: -580.015 where: short stacking energy: -238.472 Base-Backbone interact. energy: -1.725 local terms energy: -246.172076 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -63.571 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: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -804.593925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.593925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.593925 (E_RNA) where: Base-Base interactions energy: -563.801 where: short stacking energy: -253.940 Base-Backbone interact. energy: -0.897 local terms energy: -239.895224 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -69.474 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: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -779.969544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.969544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.969544 (E_RNA) where: Base-Base interactions energy: -522.483 where: short stacking energy: -221.686 Base-Backbone interact. energy: -0.519 local terms energy: -256.967855 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -65.388 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: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -746.172773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.172773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.172773 (E_RNA) where: Base-Base interactions energy: -506.389 where: short stacking energy: -226.801 Base-Backbone interact. energy: 1.018 local terms energy: -240.801440 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -58.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -682.703444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.703444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.703444 (E_RNA) where: Base-Base interactions energy: -468.213 where: short stacking energy: -199.415 Base-Backbone interact. energy: 0.361 local terms energy: -214.851799 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -55.541 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: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -631.520453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.520453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.520453 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -195.599 Base-Backbone interact. energy: -0.112 local terms energy: -221.002341 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -51.582 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: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -543.779066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.779066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.779066 (E_RNA) where: Base-Base interactions energy: -363.797 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.360 local terms energy: -179.621510 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -39.155 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: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -479.722254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.722254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.722254 (E_RNA) where: Base-Base interactions energy: -308.133 where: short stacking energy: -130.727 Base-Backbone interact. energy: 0.295 local terms energy: -171.884401 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -27.239 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: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -364.989900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.989900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.989900 (E_RNA) where: Base-Base interactions energy: -210.191 where: short stacking energy: -101.301 Base-Backbone interact. energy: -2.485 local terms energy: -152.314374 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -40.953 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -14.029 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: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -897.429590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.429590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.429590 (E_RNA) where: Base-Base interactions energy: -622.680 where: short stacking energy: -263.265 Base-Backbone interact. energy: -0.829 local terms energy: -273.920627 where: bonds (distance) C4'-P energy: -58.126 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -77.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -786.861111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.861111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.861111 (E_RNA) where: Base-Base interactions energy: -554.003 where: short stacking energy: -218.267 Base-Backbone interact. energy: -3.020 local terms energy: -229.837498 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -52.036 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: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -801.265695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.265695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.265695 (E_RNA) where: Base-Base interactions energy: -548.433 where: short stacking energy: -241.935 Base-Backbone interact. energy: -0.558 local terms energy: -252.274524 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -70.786 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: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -770.350798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.350798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.350798 (E_RNA) where: Base-Base interactions energy: -536.851 where: short stacking energy: -227.059 Base-Backbone interact. energy: 1.065 local terms energy: -234.565208 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -64.483 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: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -729.079831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.079831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.079831 (E_RNA) where: Base-Base interactions energy: -493.756 where: short stacking energy: -214.108 Base-Backbone interact. energy: 2.377 local terms energy: -237.700976 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -59.814 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: 446 Temperature: 1.150000 Total energy: -723.684530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.684530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.684530 (E_RNA) where: Base-Base interactions energy: -505.136 where: short stacking energy: -213.272 Base-Backbone interact. energy: -0.070 local terms energy: -218.478772 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -60.354 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: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -617.963048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.963048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.963048 (E_RNA) where: Base-Base interactions energy: -405.475 where: short stacking energy: -193.005 Base-Backbone interact. energy: -1.127 local terms energy: -211.360876 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -49.025 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: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -543.460062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.460062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.460062 (E_RNA) where: Base-Base interactions energy: -352.086 where: short stacking energy: -154.388 Base-Backbone interact. energy: 2.403 local terms energy: -193.777817 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -26.345 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: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -493.975059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.975059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.975059 (E_RNA) where: Base-Base interactions energy: -317.249 where: short stacking energy: -141.159 Base-Backbone interact. energy: -0.849 local terms energy: -175.876663 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -30.179 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: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -347.635013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.635013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.635013 (E_RNA) where: Base-Base interactions energy: -187.318 where: short stacking energy: -97.619 Base-Backbone interact. energy: 2.324 local terms energy: -162.641383 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -13.334 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: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -898.205754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.205754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.205754 (E_RNA) where: Base-Base interactions energy: -626.933 where: short stacking energy: -260.009 Base-Backbone interact. energy: -0.888 local terms energy: -270.384488 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -76.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -830.920788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.920788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.920788 (E_RNA) where: Base-Base interactions energy: -565.808 where: short stacking energy: -262.626 Base-Backbone interact. energy: -0.579 local terms energy: -264.534557 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -74.783 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: 447 Temperature: 1.000000 Total energy: -796.865114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.865114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.865114 (E_RNA) where: Base-Base interactions energy: -538.074 where: short stacking energy: -233.765 Base-Backbone interact. energy: -1.677 local terms energy: -257.113427 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -62.470 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: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -761.248356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.248356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.248356 (E_RNA) where: Base-Base interactions energy: -529.718 where: short stacking energy: -219.793 Base-Backbone interact. energy: 0.148 local terms energy: -231.678938 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -58.745 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: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -730.779169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.779169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.779169 (E_RNA) where: Base-Base interactions energy: -507.815 where: short stacking energy: -215.514 Base-Backbone interact. energy: -0.892 local terms energy: -222.072033 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -56.286 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: 447 Temperature: 1.150000 Total energy: -725.939898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.939898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.939898 (E_RNA) where: Base-Base interactions energy: -498.083 where: short stacking energy: -204.688 Base-Backbone interact. energy: -2.176 local terms energy: -225.681220 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -60.307 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: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -635.712575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.712575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.712575 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -185.469 Base-Backbone interact. energy: -2.469 local terms energy: -215.891019 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -44.941 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: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -565.670337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.670337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.670337 (E_RNA) where: Base-Base interactions energy: -387.938 where: short stacking energy: -167.580 Base-Backbone interact. energy: 0.810 local terms energy: -178.542079 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -37.118 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: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -459.325907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.325907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.325907 (E_RNA) where: Base-Base interactions energy: -279.334 where: short stacking energy: -120.680 Base-Backbone interact. energy: 0.855 local terms energy: -180.846762 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -26.313 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: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -359.048525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.048525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.048525 (E_RNA) where: Base-Base interactions energy: -201.711 where: short stacking energy: -104.188 Base-Backbone interact. energy: -0.868 local terms energy: -156.468829 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -16.560 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: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -887.363949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.363949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.363949 (E_RNA) where: Base-Base interactions energy: -635.637 where: short stacking energy: -256.024 Base-Backbone interact. energy: -1.412 local terms energy: -250.314470 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -53.947 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -72.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -834.808812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.808812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.808812 (E_RNA) where: Base-Base interactions energy: -572.723 where: short stacking energy: -258.272 Base-Backbone interact. energy: -0.175 local terms energy: -261.910540 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -71.261 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: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -778.474758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.474758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.474758 (E_RNA) where: Base-Base interactions energy: -542.363 where: short stacking energy: -234.989 Base-Backbone interact. energy: 4.002 local terms energy: -240.113880 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -69.620 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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -799.861851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.861851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.861851 (E_RNA) where: Base-Base interactions energy: -546.286 where: short stacking energy: -243.674 Base-Backbone interact. energy: -0.529 local terms energy: -253.047293 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -66.187 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: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -763.284814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.284814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.284814 (E_RNA) where: Base-Base interactions energy: -521.036 where: short stacking energy: -227.991 Base-Backbone interact. energy: -2.980 local terms energy: -239.269001 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -58.275 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: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -707.837196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.837196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.837196 (E_RNA) where: Base-Base interactions energy: -467.355 where: short stacking energy: -214.870 Base-Backbone interact. energy: -1.464 local terms energy: -239.017554 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -63.399 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: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -650.428696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.428696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.428696 (E_RNA) where: Base-Base interactions energy: -438.976 where: short stacking energy: -187.128 Base-Backbone interact. energy: -0.365 local terms energy: -211.087786 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -53.550 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: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -578.738433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.738433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.738433 (E_RNA) where: Base-Base interactions energy: -372.856 where: short stacking energy: -167.886 Base-Backbone interact. energy: -0.702 local terms energy: -205.180415 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -51.241 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: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -405.650259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.650259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.650259 (E_RNA) where: Base-Base interactions energy: -235.627 where: short stacking energy: -115.131 Base-Backbone interact. energy: 0.615 local terms energy: -170.638695 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -19.935 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: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -366.317978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.317978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.317978 (E_RNA) where: Base-Base interactions energy: -210.354 where: short stacking energy: -93.348 Base-Backbone interact. energy: 2.590 local terms energy: -158.553681 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -11.616 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: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -894.972521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.972521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.972521 (E_RNA) where: Base-Base interactions energy: -632.087 where: short stacking energy: -250.792 Base-Backbone interact. energy: -1.903 local terms energy: -260.982698 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -75.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -843.180631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.180631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.180631 (E_RNA) where: Base-Base interactions energy: -588.660 where: short stacking energy: -271.316 Base-Backbone interact. energy: -0.659 local terms energy: -253.861585 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -77.950 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: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -787.695067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.695067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.695067 (E_RNA) where: Base-Base interactions energy: -541.053 where: short stacking energy: -233.568 Base-Backbone interact. energy: -0.099 local terms energy: -246.543184 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -66.700 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: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -763.537432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.537432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.537432 (E_RNA) where: Base-Base interactions energy: -527.598 where: short stacking energy: -223.475 Base-Backbone interact. energy: -1.888 local terms energy: -234.051512 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -54.842 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: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -718.730532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.730532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.730532 (E_RNA) where: Base-Base interactions energy: -496.932 where: short stacking energy: -206.012 Base-Backbone interact. energy: -0.249 local terms energy: -221.549802 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -53.127 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -724.955349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.955349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.955349 (E_RNA) where: Base-Base interactions energy: -493.441 where: short stacking energy: -213.517 Base-Backbone interact. energy: -1.112 local terms energy: -230.401705 where: bonds (distance) C4'-P energy: -48.093 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -70.215 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: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -649.347846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.347846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.347846 (E_RNA) where: Base-Base interactions energy: -452.165 where: short stacking energy: -187.971 Base-Backbone interact. energy: -0.321 local terms energy: -196.861850 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -44.838 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: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -563.442815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.442815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.442815 (E_RNA) where: Base-Base interactions energy: -364.333 where: short stacking energy: -166.485 Base-Backbone interact. energy: -1.983 local terms energy: -197.126674 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -43.274 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: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -415.804147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.804147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.804147 (E_RNA) where: Base-Base interactions energy: -255.619 where: short stacking energy: -126.796 Base-Backbone interact. energy: 5.077 local terms energy: -165.261572 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -17.865 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: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -369.325821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.325821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.325821 (E_RNA) where: Base-Base interactions energy: -201.462 where: short stacking energy: -106.688 Base-Backbone interact. energy: 2.685 local terms energy: -170.548617 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -21.260 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: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -887.340165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.340165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.340165 (E_RNA) where: Base-Base interactions energy: -608.761 where: short stacking energy: -261.823 Base-Backbone interact. energy: -0.227 local terms energy: -278.352327 where: bonds (distance) C4'-P energy: -54.228 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -43.086 tors. eta vs tors. theta energy: -77.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -859.716826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.716826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.716826 (E_RNA) where: Base-Base interactions energy: -580.840 where: short stacking energy: -268.708 Base-Backbone interact. energy: -0.375 local terms energy: -278.501880 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -85.342 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: 450 Temperature: 1.000000 Total energy: -805.172505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.172505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.172505 (E_RNA) where: Base-Base interactions energy: -560.731 where: short stacking energy: -239.889 Base-Backbone interact. energy: -1.804 local terms energy: -242.637044 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -63.759 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: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -767.118518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.118518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.118518 (E_RNA) where: Base-Base interactions energy: -535.944 where: short stacking energy: -224.495 Base-Backbone interact. energy: -3.690 local terms energy: -227.485004 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -64.285 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: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -729.593690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.593690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.593690 (E_RNA) where: Base-Base interactions energy: -507.129 where: short stacking energy: -199.795 Base-Backbone interact. energy: -0.107 local terms energy: -222.357421 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -54.788 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: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -699.492580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.492580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.492580 (E_RNA) where: Base-Base interactions energy: -473.347 where: short stacking energy: -216.640 Base-Backbone interact. energy: -0.611 local terms energy: -225.535391 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -62.901 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: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -638.927138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.927138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.927138 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -198.501 Base-Backbone interact. energy: -1.964 local terms energy: -198.131409 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -57.070 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: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -553.225205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.225205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.225205 (E_RNA) where: Base-Base interactions energy: -371.227 where: short stacking energy: -159.126 Base-Backbone interact. energy: 4.890 local terms energy: -186.888343 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -34.192 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: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -385.802517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.802517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.802517 (E_RNA) where: Base-Base interactions energy: -221.074 where: short stacking energy: -124.002 Base-Backbone interact. energy: 1.718 local terms energy: -166.445576 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -15.373 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: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -371.564109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.564109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.564109 (E_RNA) where: Base-Base interactions energy: -229.058 where: short stacking energy: -113.448 Base-Backbone interact. energy: 0.618 local terms energy: -143.123834 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -5.647 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: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -894.383516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.383516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.383516 (E_RNA) where: Base-Base interactions energy: -623.907 where: short stacking energy: -266.411 Base-Backbone interact. energy: 2.712 local terms energy: -273.187697 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -74.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -845.370963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.370963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.370963 (E_RNA) where: Base-Base interactions energy: -565.367 where: short stacking energy: -268.098 Base-Backbone interact. energy: -0.377 local terms energy: -279.626451 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -79.915 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: 451 Temperature: 1.000000 Total energy: -798.774452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.774452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.774452 (E_RNA) where: Base-Base interactions energy: -557.835 where: short stacking energy: -233.902 Base-Backbone interact. energy: -2.175 local terms energy: -238.764309 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -67.141 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: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -797.730037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.730037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.730037 (E_RNA) where: Base-Base interactions energy: -554.965 where: short stacking energy: -233.432 Base-Backbone interact. energy: -0.965 local terms energy: -241.799440 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -64.071 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: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -726.254204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.254204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.254204 (E_RNA) where: Base-Base interactions energy: -505.382 where: short stacking energy: -217.565 Base-Backbone interact. energy: 2.634 local terms energy: -223.506353 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -56.739 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: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -700.037840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.037840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.037840 (E_RNA) where: Base-Base interactions energy: -465.488 where: short stacking energy: -205.155 Base-Backbone interact. energy: -1.008 local terms energy: -233.542016 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -61.231 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -620.339158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.339158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.339158 (E_RNA) where: Base-Base interactions energy: -407.837 where: short stacking energy: -178.683 Base-Backbone interact. energy: -1.242 local terms energy: -211.260578 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -44.622 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: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -573.095459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.095459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.095459 (E_RNA) where: Base-Base interactions energy: -373.163 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.440 local terms energy: -199.493054 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -31.045 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: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -389.820311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.820311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.820311 (E_RNA) where: Base-Base interactions energy: -216.290 where: short stacking energy: -123.765 Base-Backbone interact. energy: -0.248 local terms energy: -173.282109 where: bonds (distance) C4'-P energy: -39.887 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -298.139572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.139572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.139572 (E_RNA) where: Base-Base interactions energy: -160.580 where: short stacking energy: -102.060 Base-Backbone interact. energy: 1.915 local terms energy: -139.474332 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -10.519 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: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -889.256533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.256533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.256533 (E_RNA) where: Base-Base interactions energy: -625.870 where: short stacking energy: -264.536 Base-Backbone interact. energy: 0.335 local terms energy: -263.721050 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -73.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -825.484459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.484459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.484459 (E_RNA) where: Base-Base interactions energy: -552.729 where: short stacking energy: -232.136 Base-Backbone interact. energy: -1.181 local terms energy: -271.573743 where: bonds (distance) C4'-P energy: -54.940 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -72.254 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: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -785.645263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.645263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.645263 (E_RNA) where: Base-Base interactions energy: -534.601 where: short stacking energy: -240.138 Base-Backbone interact. energy: -1.371 local terms energy: -249.673238 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -39.548 tors. eta vs tors. theta energy: -64.110 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: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -747.930092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.930092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.930092 (E_RNA) where: Base-Base interactions energy: -513.684 where: short stacking energy: -204.385 Base-Backbone interact. energy: -2.877 local terms energy: -231.368190 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -54.929 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -56.929 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: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -717.955472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.955472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.955472 (E_RNA) where: Base-Base interactions energy: -488.786 where: short stacking energy: -217.365 Base-Backbone interact. energy: -0.374 local terms energy: -228.795894 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -63.865 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: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -735.602481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.602481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.602481 (E_RNA) where: Base-Base interactions energy: -501.853 where: short stacking energy: -202.376 Base-Backbone interact. energy: -2.262 local terms energy: -231.487886 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -54.603 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: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -649.844591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.844591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.844591 (E_RNA) where: Base-Base interactions energy: -454.151 where: short stacking energy: -202.096 Base-Backbone interact. energy: 1.089 local terms energy: -196.782803 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -52.685 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: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -572.884152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.884152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.884152 (E_RNA) where: Base-Base interactions energy: -356.889 where: short stacking energy: -145.018 Base-Backbone interact. energy: -2.053 local terms energy: -213.941697 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -36.104 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: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -409.011242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.011242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.011242 (E_RNA) where: Base-Base interactions energy: -241.851 where: short stacking energy: -124.611 Base-Backbone interact. energy: -0.654 local terms energy: -166.506311 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -25.670 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: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -313.024290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.024290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.024290 (E_RNA) where: Base-Base interactions energy: -178.366 where: short stacking energy: -95.104 Base-Backbone interact. energy: 5.589 local terms energy: -140.247400 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -1.039 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: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -889.695000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.695000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.695000 (E_RNA) where: Base-Base interactions energy: -621.839 where: short stacking energy: -260.508 Base-Backbone interact. energy: -0.766 local terms energy: -267.090313 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -73.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -825.833725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.833725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.833725 (E_RNA) where: Base-Base interactions energy: -565.246 where: short stacking energy: -249.473 Base-Backbone interact. energy: -0.275 local terms energy: -260.312339 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -60.728 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -79.352 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: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -802.147055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.147055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.147055 (E_RNA) where: Base-Base interactions energy: -553.979 where: short stacking energy: -243.082 Base-Backbone interact. energy: -0.281 local terms energy: -247.886967 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -69.664 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: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -731.076523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.076523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.076523 (E_RNA) where: Base-Base interactions energy: -505.224 where: short stacking energy: -231.052 Base-Backbone interact. energy: 1.159 local terms energy: -227.010892 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -62.926 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: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -758.274864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.274864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.274864 (E_RNA) where: Base-Base interactions energy: -534.609 where: short stacking energy: -212.564 Base-Backbone interact. energy: -1.050 local terms energy: -222.616234 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -49.843 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -51.806 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: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -708.661512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.661512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.661512 (E_RNA) where: Base-Base interactions energy: -486.673 where: short stacking energy: -209.996 Base-Backbone interact. energy: -0.852 local terms energy: -221.135888 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -56.158 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: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -649.902435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.902435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.902435 (E_RNA) where: Base-Base interactions energy: -430.326 where: short stacking energy: -207.130 Base-Backbone interact. energy: -1.472 local terms energy: -218.104206 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -59.126 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: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -575.998140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.998140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.998140 (E_RNA) where: Base-Base interactions energy: -386.859 where: short stacking energy: -179.968 Base-Backbone interact. energy: 2.261 local terms energy: -191.399395 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -48.551 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -36.749 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: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -386.226214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.226214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.226214 (E_RNA) where: Base-Base interactions energy: -216.352 where: short stacking energy: -108.758 Base-Backbone interact. energy: -0.973 local terms energy: -168.900543 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -18.020 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: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -302.132576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.132576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.132576 (E_RNA) where: Base-Base interactions energy: -154.175 where: short stacking energy: -76.225 Base-Backbone interact. energy: -1.072 local terms energy: -146.886026 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -3.834 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: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -880.007784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.007784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.007784 (E_RNA) where: Base-Base interactions energy: -625.078 where: short stacking energy: -252.837 Base-Backbone interact. energy: -1.839 local terms energy: -253.091061 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -79.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -830.930051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.930051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.930051 (E_RNA) where: Base-Base interactions energy: -571.981 where: short stacking energy: -242.847 Base-Backbone interact. energy: -0.465 local terms energy: -258.483875 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -72.386 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: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -767.198562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.198562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.198562 (E_RNA) where: Base-Base interactions energy: -522.096 where: short stacking energy: -212.059 Base-Backbone interact. energy: -0.942 local terms energy: -244.161004 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -63.519 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: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -733.588261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.588261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.588261 (E_RNA) where: Base-Base interactions energy: -504.820 where: short stacking energy: -233.198 Base-Backbone interact. energy: -1.356 local terms energy: -227.411577 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -55.800 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: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -759.770121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.770121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.770121 (E_RNA) where: Base-Base interactions energy: -543.979 where: short stacking energy: -222.466 Base-Backbone interact. energy: 4.425 local terms energy: -220.215546 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -48.669 flat angles P-C4'-P energy: -40.176 tors. eta vs tors. theta energy: -53.464 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: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -723.336113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.336113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.336113 (E_RNA) where: Base-Base interactions energy: -500.592 where: short stacking energy: -205.224 Base-Backbone interact. energy: -0.248 local terms energy: -222.495634 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -53.047 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: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -658.435822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.435822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.435822 (E_RNA) where: Base-Base interactions energy: -439.127 where: short stacking energy: -219.421 Base-Backbone interact. energy: 0.969 local terms energy: -220.277902 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -50.368 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: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -589.656693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.656693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.656693 (E_RNA) where: Base-Base interactions energy: -386.604 where: short stacking energy: -176.319 Base-Backbone interact. energy: -0.714 local terms energy: -202.338775 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -37.181 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: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -348.987493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.987493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.987493 (E_RNA) where: Base-Base interactions energy: -174.492 where: short stacking energy: -97.164 Base-Backbone interact. energy: -0.306 local terms energy: -174.189634 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -13.959 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: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -358.506016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.506016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.506016 (E_RNA) where: Base-Base interactions energy: -223.029 where: short stacking energy: -107.538 Base-Backbone interact. energy: -1.353 local terms energy: -134.124550 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -4.741 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: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -873.369077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.369077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.369077 (E_RNA) where: Base-Base interactions energy: -610.083 where: short stacking energy: -242.583 Base-Backbone interact. energy: -0.802 local terms energy: -262.483664 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -73.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -837.090470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.090470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.090470 (E_RNA) where: Base-Base interactions energy: -569.479 where: short stacking energy: -255.851 Base-Backbone interact. energy: -0.075 local terms energy: -267.535965 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -79.307 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: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -783.578848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.578848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.578848 (E_RNA) where: Base-Base interactions energy: -527.112 where: short stacking energy: -224.394 Base-Backbone interact. energy: -1.488 local terms energy: -254.978847 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -69.691 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: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -785.558747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.558747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.558747 (E_RNA) where: Base-Base interactions energy: -542.338 where: short stacking energy: -220.126 Base-Backbone interact. energy: -2.077 local terms energy: -241.144000 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -59.485 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: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -739.863725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.863725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.863725 (E_RNA) where: Base-Base interactions energy: -494.790 where: short stacking energy: -205.690 Base-Backbone interact. energy: -0.894 local terms energy: -244.179405 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -60.004 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: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -710.284910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.284910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.284910 (E_RNA) where: Base-Base interactions energy: -474.697 where: short stacking energy: -199.999 Base-Backbone interact. energy: -1.113 local terms energy: -234.475134 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -55.267 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -51.710 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: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -633.415373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.415373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.415373 (E_RNA) where: Base-Base interactions energy: -416.678 where: short stacking energy: -190.693 Base-Backbone interact. energy: -1.829 local terms energy: -214.908949 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -50.327 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: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -561.910500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.910500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.910500 (E_RNA) where: Base-Base interactions energy: -376.371 where: short stacking energy: -170.230 Base-Backbone interact. energy: -1.614 local terms energy: -183.925556 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -42.289 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: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -380.808869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.808869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.808869 (E_RNA) where: Base-Base interactions energy: -223.942 where: short stacking energy: -96.780 Base-Backbone interact. energy: -0.656 local terms energy: -156.210843 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -5.674 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: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -366.213354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.213354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.213354 (E_RNA) where: Base-Base interactions energy: -204.090 where: short stacking energy: -98.038 Base-Backbone interact. energy: -1.682 local terms energy: -160.441582 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -13.881 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: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -871.766986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.766986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.766986 (E_RNA) where: Base-Base interactions energy: -617.885 where: short stacking energy: -249.319 Base-Backbone interact. energy: 0.140 local terms energy: -254.022583 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -68.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -837.262543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.262543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.262543 (E_RNA) where: Base-Base interactions energy: -575.300 where: short stacking energy: -259.739 Base-Backbone interact. energy: 0.267 local terms energy: -262.230099 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -78.267 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: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -818.443973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.443973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.443973 (E_RNA) where: Base-Base interactions energy: -576.503 where: short stacking energy: -239.268 Base-Backbone interact. energy: -1.750 local terms energy: -240.190657 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -68.021 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: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -785.233935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.233935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.233935 (E_RNA) where: Base-Base interactions energy: -543.858 where: short stacking energy: -217.674 Base-Backbone interact. energy: -1.303 local terms energy: -240.072405 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -63.894 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: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -723.237057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.237057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.237057 (E_RNA) where: Base-Base interactions energy: -488.220 where: short stacking energy: -214.253 Base-Backbone interact. energy: -0.218 local terms energy: -234.798968 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -63.245 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: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -698.362067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.362067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.362067 (E_RNA) where: Base-Base interactions energy: -486.875 where: short stacking energy: -206.742 Base-Backbone interact. energy: -0.801 local terms energy: -210.686302 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -51.460 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: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -654.618512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.618512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.618512 (E_RNA) where: Base-Base interactions energy: -433.641 where: short stacking energy: -192.426 Base-Backbone interact. energy: -0.646 local terms energy: -220.331104 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -58.718 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: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -550.796748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.796748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.796748 (E_RNA) where: Base-Base interactions energy: -371.088 where: short stacking energy: -177.577 Base-Backbone interact. energy: -1.645 local terms energy: -178.063375 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -41.292 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: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -384.390739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.390739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.390739 (E_RNA) where: Base-Base interactions energy: -239.538 where: short stacking energy: -126.508 Base-Backbone interact. energy: -0.834 local terms energy: -144.018386 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -12.772 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: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -315.452660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.452660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.452660 (E_RNA) where: Base-Base interactions energy: -170.365 where: short stacking energy: -87.466 Base-Backbone interact. energy: -0.694 local terms energy: -144.393542 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -4.582 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: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -877.205551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.205551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.205551 (E_RNA) where: Base-Base interactions energy: -631.713 where: short stacking energy: -252.716 Base-Backbone interact. energy: -0.625 local terms energy: -244.867218 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -73.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -837.452524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.452524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.452524 (E_RNA) where: Base-Base interactions energy: -563.804 where: short stacking energy: -261.890 Base-Backbone interact. energy: -0.530 local terms energy: -273.118618 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -80.390 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: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -785.171336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.171336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.171336 (E_RNA) where: Base-Base interactions energy: -541.340 where: short stacking energy: -234.876 Base-Backbone interact. energy: -0.587 local terms energy: -243.243564 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -69.886 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: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -794.042669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.042669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.042669 (E_RNA) where: Base-Base interactions energy: -574.799 where: short stacking energy: -240.031 Base-Backbone interact. energy: -0.117 local terms energy: -219.127249 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -66.141 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: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -755.057752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.057752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.057752 (E_RNA) where: Base-Base interactions energy: -533.413 where: short stacking energy: -229.737 Base-Backbone interact. energy: 0.553 local terms energy: -222.196993 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -60.749 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: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -687.620145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.620145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.620145 (E_RNA) where: Base-Base interactions energy: -464.165 where: short stacking energy: -192.263 Base-Backbone interact. energy: -1.746 local terms energy: -221.709190 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -54.032 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: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -652.121133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.121133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.121133 (E_RNA) where: Base-Base interactions energy: -448.426 where: short stacking energy: -190.691 Base-Backbone interact. energy: -1.382 local terms energy: -202.312601 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -53.932 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: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -553.843708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.843708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.843708 (E_RNA) where: Base-Base interactions energy: -379.127 where: short stacking energy: -176.193 Base-Backbone interact. energy: 4.330 local terms energy: -179.046652 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -42.214 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: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -365.298945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.298945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.298945 (E_RNA) where: Base-Base interactions energy: -214.188 where: short stacking energy: -117.693 Base-Backbone interact. energy: -0.601 local terms energy: -150.509902 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -15.335 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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -342.144367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.144367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.144367 (E_RNA) where: Base-Base interactions energy: -206.900 where: short stacking energy: -102.729 Base-Backbone interact. energy: -0.296 local terms energy: -134.948238 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -12.865 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: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -881.310459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.310459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.310459 (E_RNA) where: Base-Base interactions energy: -616.715 where: short stacking energy: -239.754 Base-Backbone interact. energy: -2.586 local terms energy: -262.009456 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -67.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -836.026971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.026971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.026971 (E_RNA) where: Base-Base interactions energy: -568.256 where: short stacking energy: -253.561 Base-Backbone interact. energy: -0.318 local terms energy: -267.453053 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -40.695 tors. eta vs tors. theta energy: -75.804 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -793.454348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.454348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.454348 (E_RNA) where: Base-Base interactions energy: -542.530 where: short stacking energy: -258.391 Base-Backbone interact. energy: -1.391 local terms energy: -249.533082 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -75.488 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: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -774.217542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.217542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.217542 (E_RNA) where: Base-Base interactions energy: -537.483 where: short stacking energy: -226.792 Base-Backbone interact. energy: -0.936 local terms energy: -235.797942 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -52.022 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -62.304 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: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -759.618923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.618923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.618923 (E_RNA) where: Base-Base interactions energy: -531.634 where: short stacking energy: -230.555 Base-Backbone interact. energy: -2.379 local terms energy: -225.606072 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -60.172 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: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -679.466870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.466870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.466870 (E_RNA) where: Base-Base interactions energy: -458.421 where: short stacking energy: -194.569 Base-Backbone interact. energy: -0.275 local terms energy: -220.770892 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -53.315 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: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -639.840599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.840599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.840599 (E_RNA) where: Base-Base interactions energy: -417.681 where: short stacking energy: -204.482 Base-Backbone interact. energy: 0.729 local terms energy: -222.888371 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -52.035 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: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -532.752779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.752779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.752779 (E_RNA) where: Base-Base interactions energy: -356.774 where: short stacking energy: -151.981 Base-Backbone interact. energy: -0.372 local terms energy: -175.606787 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -32.556 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: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -406.959870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.959870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.959870 (E_RNA) where: Base-Base interactions energy: -228.704 where: short stacking energy: -125.854 Base-Backbone interact. energy: -0.896 local terms energy: -177.359597 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -22.711 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: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -354.784246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.784246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.784246 (E_RNA) where: Base-Base interactions energy: -202.840 where: short stacking energy: -113.950 Base-Backbone interact. energy: -2.127 local terms energy: -149.817249 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -9.116 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: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -863.019769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.019769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.019769 (E_RNA) where: Base-Base interactions energy: -609.314 where: short stacking energy: -250.326 Base-Backbone interact. energy: -0.767 local terms energy: -252.938788 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -68.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -841.501149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.501149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.501149 (E_RNA) where: Base-Base interactions energy: -574.612 where: short stacking energy: -265.868 Base-Backbone interact. energy: -0.189 local terms energy: -266.699826 where: bonds (distance) C4'-P energy: -55.682 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -77.083 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: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -787.166005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.166005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.166005 (E_RNA) where: Base-Base interactions energy: -526.985 where: short stacking energy: -237.626 Base-Backbone interact. energy: 0.166 local terms energy: -260.346931 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -43.423 tors. eta vs tors. theta energy: -68.164 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -730.818105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.818105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.818105 (E_RNA) where: Base-Base interactions energy: -504.376 where: short stacking energy: -214.805 Base-Backbone interact. energy: -0.807 local terms energy: -225.635447 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -58.487 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: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -769.720225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.720225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.720225 (E_RNA) where: Base-Base interactions energy: -550.216 where: short stacking energy: -230.880 Base-Backbone interact. energy: 2.384 local terms energy: -221.888240 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -57.333 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: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -688.211373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.211373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.211373 (E_RNA) where: Base-Base interactions energy: -446.003 where: short stacking energy: -222.461 Base-Backbone interact. energy: -1.021 local terms energy: -241.187091 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -61.248 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: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -678.766199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.766199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.766199 (E_RNA) where: Base-Base interactions energy: -464.633 where: short stacking energy: -201.306 Base-Backbone interact. energy: -1.049 local terms energy: -213.084750 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -55.971 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: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -540.255254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.255254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.255254 (E_RNA) where: Base-Base interactions energy: -330.233 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.535 local terms energy: -209.487875 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -32.184 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: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -371.647666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.647666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.647666 (E_RNA) where: Base-Base interactions energy: -214.216 where: short stacking energy: -117.216 Base-Backbone interact. energy: -1.091 local terms energy: -156.339920 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -16.487 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: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -332.721760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.721760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.721760 (E_RNA) where: Base-Base interactions energy: -186.332 where: short stacking energy: -89.635 Base-Backbone interact. energy: -1.825 local terms energy: -144.564148 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -2.229 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: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -844.436014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.436014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.436014 (E_RNA) where: Base-Base interactions energy: -575.334 where: short stacking energy: -251.318 Base-Backbone interact. energy: -1.459 local terms energy: -267.643232 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -80.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -859.700325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.700325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.700325 (E_RNA) where: Base-Base interactions energy: -595.846 where: short stacking energy: -232.486 Base-Backbone interact. energy: -2.081 local terms energy: -261.772732 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -69.195 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: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -791.442348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.442348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.442348 (E_RNA) where: Base-Base interactions energy: -553.510 where: short stacking energy: -243.280 Base-Backbone interact. energy: -0.642 local terms energy: -237.290193 where: bonds (distance) C4'-P energy: -50.593 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -63.472 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: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -731.893935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.893935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.893935 (E_RNA) where: Base-Base interactions energy: -495.467 where: short stacking energy: -213.222 Base-Backbone interact. energy: -0.691 local terms energy: -235.735742 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -70.561 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: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -757.653246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.653246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.653246 (E_RNA) where: Base-Base interactions energy: -515.700 where: short stacking energy: -219.090 Base-Backbone interact. energy: -1.643 local terms energy: -240.310349 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -54.742 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -59.184 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: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -653.540568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.540568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.540568 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -197.332 Base-Backbone interact. energy: -0.180 local terms energy: -228.381599 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -47.890 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: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -668.348986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.348986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.348986 (E_RNA) where: Base-Base interactions energy: -469.024 where: short stacking energy: -209.937 Base-Backbone interact. energy: -0.397 local terms energy: -198.928934 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -50.944 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: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -536.060476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.060476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.060476 (E_RNA) where: Base-Base interactions energy: -343.396 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.378 local terms energy: -192.287006 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -32.571 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: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -373.369604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.369604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.369604 (E_RNA) where: Base-Base interactions energy: -205.659 where: short stacking energy: -112.549 Base-Backbone interact. energy: -1.541 local terms energy: -166.169147 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -7.246 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: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -324.098950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.098950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.098950 (E_RNA) where: Base-Base interactions energy: -188.286 where: short stacking energy: -111.989 Base-Backbone interact. energy: 1.129 local terms energy: -136.941203 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -14.276 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: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -844.257752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.257752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.257752 (E_RNA) where: Base-Base interactions energy: -576.735 where: short stacking energy: -250.468 Base-Backbone interact. energy: -0.675 local terms energy: -266.847982 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -55.072 flat angles P-C4'-P energy: -44.429 tors. eta vs tors. theta energy: -71.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -835.852864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.852864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.852864 (E_RNA) where: Base-Base interactions energy: -578.328 where: short stacking energy: -230.382 Base-Backbone interact. energy: -1.360 local terms energy: -256.165090 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -69.529 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: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -801.013205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.013205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.013205 (E_RNA) where: Base-Base interactions energy: -555.055 where: short stacking energy: -247.851 Base-Backbone interact. energy: -0.292 local terms energy: -245.665419 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -71.316 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: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -764.717857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.717857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.717857 (E_RNA) where: Base-Base interactions energy: -529.731 where: short stacking energy: -216.117 Base-Backbone interact. energy: -0.138 local terms energy: -234.848768 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -58.399 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: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -722.507286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.507286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.507286 (E_RNA) where: Base-Base interactions energy: -471.346 where: short stacking energy: -215.941 Base-Backbone interact. energy: -0.183 local terms energy: -250.977967 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -67.757 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: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -655.484376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.484376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.484376 (E_RNA) where: Base-Base interactions energy: -444.146 where: short stacking energy: -195.499 Base-Backbone interact. energy: -0.809 local terms energy: -210.530197 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -50.612 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: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -690.462755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.462755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.462755 (E_RNA) where: Base-Base interactions energy: -457.639 where: short stacking energy: -204.926 Base-Backbone interact. energy: -0.394 local terms energy: -232.429642 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -49.982 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: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -552.926001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.926001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.926001 (E_RNA) where: Base-Base interactions energy: -367.284 where: short stacking energy: -162.746 Base-Backbone interact. energy: 0.173 local terms energy: -185.815114 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -31.492 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: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -344.443032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.443032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.443032 (E_RNA) where: Base-Base interactions energy: -187.487 where: short stacking energy: -86.346 Base-Backbone interact. energy: -1.216 local terms energy: -155.740210 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -10.968 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: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -322.668690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.668690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.668690 (E_RNA) where: Base-Base interactions energy: -185.728 where: short stacking energy: -92.429 Base-Backbone interact. energy: -0.709 local terms energy: -136.231765 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -1.360 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: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -859.664171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.664171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.664171 (E_RNA) where: Base-Base interactions energy: -610.654 where: short stacking energy: -243.491 Base-Backbone interact. energy: -2.547 local terms energy: -246.463986 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -67.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -830.105267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.105267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.105267 (E_RNA) where: Base-Base interactions energy: -557.822 where: short stacking energy: -248.358 Base-Backbone interact. energy: 2.272 local terms energy: -274.555104 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -55.731 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -78.129 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: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -785.429481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.429481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.429481 (E_RNA) where: Base-Base interactions energy: -524.864 where: short stacking energy: -222.614 Base-Backbone interact. energy: -1.439 local terms energy: -259.125725 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -69.014 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: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -770.419035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.419035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.419035 (E_RNA) where: Base-Base interactions energy: -538.646 where: short stacking energy: -235.934 Base-Backbone interact. energy: 0.829 local terms energy: -232.602208 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -66.821 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: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -755.739057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.739057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.739057 (E_RNA) where: Base-Base interactions energy: -526.697 where: short stacking energy: -223.404 Base-Backbone interact. energy: -0.552 local terms energy: -228.489526 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -65.483 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: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -660.521654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.521654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.521654 (E_RNA) where: Base-Base interactions energy: -452.104 where: short stacking energy: -211.756 Base-Backbone interact. energy: 0.492 local terms energy: -208.910285 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -51.244 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: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -612.957931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.957931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.957931 (E_RNA) where: Base-Base interactions energy: -392.468 where: short stacking energy: -185.454 Base-Backbone interact. energy: -1.073 local terms energy: -219.416589 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -49.323 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -44.543 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: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -637.142465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.142465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.142465 (E_RNA) where: Base-Base interactions energy: -435.578 where: short stacking energy: -181.238 Base-Backbone interact. energy: 0.957 local terms energy: -202.520837 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -47.694 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: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -301.875472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.875472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.875472 (E_RNA) where: Base-Base interactions energy: -169.433 where: short stacking energy: -94.880 Base-Backbone interact. energy: 0.020 local terms energy: -132.462938 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -3.592 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: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -317.735892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.735892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.735892 (E_RNA) where: Base-Base interactions energy: -167.797 where: short stacking energy: -81.197 Base-Backbone interact. energy: -1.996 local terms energy: -147.942818 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -17.997 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: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -869.798703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.798703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.798703 (E_RNA) where: Base-Base interactions energy: -621.904 where: short stacking energy: -231.679 Base-Backbone interact. energy: -2.834 local terms energy: -245.060911 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -55.877 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -68.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -829.727614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.727614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.727614 (E_RNA) where: Base-Base interactions energy: -567.947 where: short stacking energy: -250.907 Base-Backbone interact. energy: -0.702 local terms energy: -261.079208 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -75.424 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: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -775.218319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.218319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.218319 (E_RNA) where: Base-Base interactions energy: -534.224 where: short stacking energy: -235.198 Base-Backbone interact. energy: -0.851 local terms energy: -240.143474 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -67.130 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: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -756.253465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.253465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.253465 (E_RNA) where: Base-Base interactions energy: -510.923 where: short stacking energy: -218.802 Base-Backbone interact. energy: -1.419 local terms energy: -243.910981 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -63.298 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: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -755.787889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.787889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.787889 (E_RNA) where: Base-Base interactions energy: -531.918 where: short stacking energy: -216.149 Base-Backbone interact. energy: 0.881 local terms energy: -224.750677 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -50.186 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: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -602.441009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.441009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.441009 (E_RNA) where: Base-Base interactions energy: -400.233 where: short stacking energy: -186.239 Base-Backbone interact. energy: 0.827 local terms energy: -203.035060 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -46.112 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: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -651.779109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.779109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.779109 (E_RNA) where: Base-Base interactions energy: -440.204 where: short stacking energy: -196.630 Base-Backbone interact. energy: -0.361 local terms energy: -211.214022 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -54.715 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: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -634.636973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.636973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.636973 (E_RNA) where: Base-Base interactions energy: -434.500 where: short stacking energy: -197.859 Base-Backbone interact. energy: -0.336 local terms energy: -199.801349 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -47.981 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: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -290.409961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.409961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.409961 (E_RNA) where: Base-Base interactions energy: -150.588 where: short stacking energy: -96.888 Base-Backbone interact. energy: 3.523 local terms energy: -143.345276 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -0.351 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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -336.173238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.173238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.173238 (E_RNA) where: Base-Base interactions energy: -192.445 where: short stacking energy: -104.647 Base-Backbone interact. energy: -1.182 local terms energy: -142.545761 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -11.204 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: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -880.689972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.689972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.689972 (E_RNA) where: Base-Base interactions energy: -615.632 where: short stacking energy: -244.958 Base-Backbone interact. energy: -0.677 local terms energy: -264.380369 where: bonds (distance) C4'-P energy: -53.954 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -68.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -834.289749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.289749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.289749 (E_RNA) where: Base-Base interactions energy: -572.433 where: short stacking energy: -264.467 Base-Backbone interact. energy: -0.163 local terms energy: -261.694189 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -75.290 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: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -774.516930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.516930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.516930 (E_RNA) where: Base-Base interactions energy: -525.032 where: short stacking energy: -237.902 Base-Backbone interact. energy: -0.484 local terms energy: -249.001334 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -64.254 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: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -767.456042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.456042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.456042 (E_RNA) where: Base-Base interactions energy: -528.701 where: short stacking energy: -224.802 Base-Backbone interact. energy: -1.023 local terms energy: -237.732175 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -69.660 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: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -749.237441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.237441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.237441 (E_RNA) where: Base-Base interactions energy: -528.096 where: short stacking energy: -232.238 Base-Backbone interact. energy: 0.673 local terms energy: -221.814956 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -62.140 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: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -630.434967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.434967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.434967 (E_RNA) where: Base-Base interactions energy: -433.162 where: short stacking energy: -196.987 Base-Backbone interact. energy: 2.054 local terms energy: -199.326194 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -38.893 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: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -667.805211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.805211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.805211 (E_RNA) where: Base-Base interactions energy: -459.094 where: short stacking energy: -198.930 Base-Backbone interact. energy: -1.189 local terms energy: -207.521648 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -48.612 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: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -628.330156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.330156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.330156 (E_RNA) where: Base-Base interactions energy: -420.927 where: short stacking energy: -186.254 Base-Backbone interact. energy: -1.696 local terms energy: -205.706994 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -52.828 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: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -339.665151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.665151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.665151 (E_RNA) where: Base-Base interactions energy: -172.861 where: short stacking energy: -96.809 Base-Backbone interact. energy: 1.232 local terms energy: -168.035906 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -6.458 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: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -276.641918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.641918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.641918 (E_RNA) where: Base-Base interactions energy: -154.279 where: short stacking energy: -95.959 Base-Backbone interact. energy: 2.059 local terms energy: -124.421386 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -0.797 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: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -868.753903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.753903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.753903 (E_RNA) where: Base-Base interactions energy: -615.194 where: short stacking energy: -252.663 Base-Backbone interact. energy: 0.411 local terms energy: -253.970633 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -73.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -827.496496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.496496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.496496 (E_RNA) where: Base-Base interactions energy: -572.072 where: short stacking energy: -260.054 Base-Backbone interact. energy: -0.514 local terms energy: -254.910809 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -79.502 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: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -785.488431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.488431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.488431 (E_RNA) where: Base-Base interactions energy: -533.503 where: short stacking energy: -239.899 Base-Backbone interact. energy: -0.341 local terms energy: -251.643866 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -73.285 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: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -778.308027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.308027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.308027 (E_RNA) where: Base-Base interactions energy: -548.013 where: short stacking energy: -245.105 Base-Backbone interact. energy: -0.963 local terms energy: -229.332734 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -73.017 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: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -715.481215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.481215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.481215 (E_RNA) where: Base-Base interactions energy: -491.222 where: short stacking energy: -196.597 Base-Backbone interact. energy: -3.275 local terms energy: -220.984093 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -55.882 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: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -696.459593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.459593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.459593 (E_RNA) where: Base-Base interactions energy: -485.059 where: short stacking energy: -205.473 Base-Backbone interact. energy: -0.769 local terms energy: -210.631297 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -50.984 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: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -612.251473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.251473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.251473 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -170.105 Base-Backbone interact. energy: 1.361 local terms energy: -193.961699 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -35.164 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -609.136169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.136169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.136169 (E_RNA) where: Base-Base interactions energy: -405.288 where: short stacking energy: -180.553 Base-Backbone interact. energy: -1.584 local terms energy: -202.264241 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -41.725 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: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -335.226157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.226157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.226157 (E_RNA) where: Base-Base interactions energy: -197.696 where: short stacking energy: -121.240 Base-Backbone interact. energy: -0.459 local terms energy: -137.070830 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -8.670 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: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -273.884875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.884875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.884875 (E_RNA) where: Base-Base interactions energy: -149.155 where: short stacking energy: -85.530 Base-Backbone interact. energy: 2.343 local terms energy: -127.073391 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -3.706 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: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -866.371380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.371380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.371380 (E_RNA) where: Base-Base interactions energy: -607.535 where: short stacking energy: -242.450 Base-Backbone interact. energy: -1.257 local terms energy: -257.580091 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -52.483 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -69.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -818.991153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.991153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.991153 (E_RNA) where: Base-Base interactions energy: -559.516 where: short stacking energy: -240.613 Base-Backbone interact. energy: -0.569 local terms energy: -258.905595 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -55.028 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -73.621 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: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -790.499087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.499087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.499087 (E_RNA) where: Base-Base interactions energy: -539.799 where: short stacking energy: -236.558 Base-Backbone interact. energy: -1.469 local terms energy: -249.230795 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -70.665 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: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -762.706165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.706165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.706165 (E_RNA) where: Base-Base interactions energy: -521.312 where: short stacking energy: -228.819 Base-Backbone interact. energy: -0.565 local terms energy: -240.828959 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -67.090 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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -724.372690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.372690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.372690 (E_RNA) where: Base-Base interactions energy: -488.079 where: short stacking energy: -208.124 Base-Backbone interact. energy: -0.058 local terms energy: -236.235695 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -54.991 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: 466 Temperature: 1.150000 Total energy: -707.805843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.805843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.805843 (E_RNA) where: Base-Base interactions energy: -494.347 where: short stacking energy: -205.774 Base-Backbone interact. energy: 2.675 local terms energy: -216.133775 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -54.813 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: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -646.711645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.711645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.711645 (E_RNA) where: Base-Base interactions energy: -427.393 where: short stacking energy: -195.595 Base-Backbone interact. energy: -0.787 local terms energy: -218.531476 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -53.895 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: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -574.492094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.492094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.492094 (E_RNA) where: Base-Base interactions energy: -375.631 where: short stacking energy: -169.585 Base-Backbone interact. energy: 0.029 local terms energy: -198.889452 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -49.315 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -47.699 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: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -351.124088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.124088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.124088 (E_RNA) where: Base-Base interactions energy: -185.687 where: short stacking energy: -105.044 Base-Backbone interact. energy: -0.689 local terms energy: -164.748131 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -11.206 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: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -297.554776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.554776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.554776 (E_RNA) where: Base-Base interactions energy: -173.326 where: short stacking energy: -89.700 Base-Backbone interact. energy: 0.523 local terms energy: -124.751527 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -6.707 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: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -875.635964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.635964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.635964 (E_RNA) where: Base-Base interactions energy: -612.587 where: short stacking energy: -258.950 Base-Backbone interact. energy: -0.866 local terms energy: -262.182673 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -71.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -836.955393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.955393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.955393 (E_RNA) where: Base-Base interactions energy: -592.081 where: short stacking energy: -259.704 Base-Backbone interact. energy: -0.572 local terms energy: -244.302237 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -69.965 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: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -789.673443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.673443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.673443 (E_RNA) where: Base-Base interactions energy: -539.182 where: short stacking energy: -242.460 Base-Backbone interact. energy: -1.544 local terms energy: -248.947438 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -72.546 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: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -774.249917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.249917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.249917 (E_RNA) where: Base-Base interactions energy: -513.584 where: short stacking energy: -225.690 Base-Backbone interact. energy: -1.167 local terms energy: -259.499558 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -66.858 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: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -708.123510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.123510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.123510 (E_RNA) where: Base-Base interactions energy: -488.483 where: short stacking energy: -212.429 Base-Backbone interact. energy: -0.382 local terms energy: -219.258964 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -38.644 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -55.105 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: 467 Temperature: 1.150000 Total energy: -718.747288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.747288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.747288 (E_RNA) where: Base-Base interactions energy: -487.608 where: short stacking energy: -201.667 Base-Backbone interact. energy: -2.634 local terms energy: -228.505880 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -53.511 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: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -626.911532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.911532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.911532 (E_RNA) where: Base-Base interactions energy: -434.545 where: short stacking energy: -204.412 Base-Backbone interact. energy: 0.251 local terms energy: -192.617220 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -56.310 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: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -565.906221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.906221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.906221 (E_RNA) where: Base-Base interactions energy: -362.855 where: short stacking energy: -154.581 Base-Backbone interact. energy: -1.655 local terms energy: -201.396188 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -43.820 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: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -351.680215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.680215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.680215 (E_RNA) where: Base-Base interactions energy: -185.244 where: short stacking energy: -109.660 Base-Backbone interact. energy: -0.924 local terms energy: -165.511953 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -17.321 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: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -288.405803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.405803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.405803 (E_RNA) where: Base-Base interactions energy: -150.457 where: short stacking energy: -78.063 Base-Backbone interact. energy: -0.091 local terms energy: -137.857140 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: 7.588 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: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -843.247706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.247706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.247706 (E_RNA) where: Base-Base interactions energy: -581.905 where: short stacking energy: -261.365 Base-Backbone interact. energy: 0.653 local terms energy: -261.995879 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -77.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -863.718872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.718872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.718872 (E_RNA) where: Base-Base interactions energy: -601.464 where: short stacking energy: -259.524 Base-Backbone interact. energy: -1.526 local terms energy: -260.729409 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -58.655 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -73.231 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: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -797.753234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.753234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.753234 (E_RNA) where: Base-Base interactions energy: -560.307 where: short stacking energy: -233.637 Base-Backbone interact. energy: 0.057 local terms energy: -237.502837 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -68.434 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: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -751.812208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.812208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.812208 (E_RNA) where: Base-Base interactions energy: -509.165 where: short stacking energy: -219.115 Base-Backbone interact. energy: -0.287 local terms energy: -242.360573 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -66.095 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: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -712.974181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.974181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.974181 (E_RNA) where: Base-Base interactions energy: -494.367 where: short stacking energy: -204.583 Base-Backbone interact. energy: 1.151 local terms energy: -219.757894 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -48.952 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: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -702.369779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.369779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.369779 (E_RNA) where: Base-Base interactions energy: -488.055 where: short stacking energy: -203.223 Base-Backbone interact. energy: -1.299 local terms energy: -213.015666 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -53.099 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: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -676.278382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.278382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.278382 (E_RNA) where: Base-Base interactions energy: -460.892 where: short stacking energy: -218.292 Base-Backbone interact. energy: -1.230 local terms energy: -214.156362 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -55.522 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: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -594.076358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.076358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.076358 (E_RNA) where: Base-Base interactions energy: -401.311 where: short stacking energy: -180.448 Base-Backbone interact. energy: -1.003 local terms energy: -191.762284 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -40.276 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: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -345.172355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.172355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.172355 (E_RNA) where: Base-Base interactions energy: -201.695 where: short stacking energy: -91.504 Base-Backbone interact. energy: 0.971 local terms energy: -144.448538 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -7.262 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: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -289.740799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.740799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.740799 (E_RNA) where: Base-Base interactions energy: -147.664 where: short stacking energy: -81.782 Base-Backbone interact. energy: -0.220 local terms energy: -141.856714 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -8.473 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: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -853.027085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.027085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.027085 (E_RNA) where: Base-Base interactions energy: -587.959 where: short stacking energy: -252.704 Base-Backbone interact. energy: -1.275 local terms energy: -263.793006 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -68.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -839.886112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.886112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.886112 (E_RNA) where: Base-Base interactions energy: -584.314 where: short stacking energy: -257.719 Base-Backbone interact. energy: -1.324 local terms energy: -254.247906 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -70.148 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: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -768.909202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.909202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.909202 (E_RNA) where: Base-Base interactions energy: -532.070 where: short stacking energy: -226.813 Base-Backbone interact. energy: -0.768 local terms energy: -236.071126 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -70.816 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: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -739.019309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.019309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.019309 (E_RNA) where: Base-Base interactions energy: -507.328 where: short stacking energy: -226.103 Base-Backbone interact. energy: -1.179 local terms energy: -230.511952 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -58.474 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: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -757.760209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.760209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.760209 (E_RNA) where: Base-Base interactions energy: -510.674 where: short stacking energy: -222.917 Base-Backbone interact. energy: -2.097 local terms energy: -244.989350 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -63.536 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: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -716.305169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.305169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.305169 (E_RNA) where: Base-Base interactions energy: -495.359 where: short stacking energy: -209.742 Base-Backbone interact. energy: 0.362 local terms energy: -221.308582 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -64.968 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: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -631.635756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.635756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.635756 (E_RNA) where: Base-Base interactions energy: -415.907 where: short stacking energy: -194.875 Base-Backbone interact. energy: -1.884 local terms energy: -213.844749 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -45.666 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -49.435 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: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -570.349352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.349352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.349352 (E_RNA) where: Base-Base interactions energy: -377.681 where: short stacking energy: -177.210 Base-Backbone interact. energy: -0.274 local terms energy: -192.394696 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -39.583 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: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -412.381026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.381026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.381026 (E_RNA) where: Base-Base interactions energy: -249.613 where: short stacking energy: -123.199 Base-Backbone interact. energy: 1.302 local terms energy: -164.069525 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -25.624 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: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -299.702033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.702033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.702033 (E_RNA) where: Base-Base interactions energy: -156.830 where: short stacking energy: -102.269 Base-Backbone interact. energy: -1.163 local terms energy: -141.709118 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -6.910 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: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -864.665510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.665510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.665510 (E_RNA) where: Base-Base interactions energy: -597.200 where: short stacking energy: -243.665 Base-Backbone interact. energy: 0.692 local terms energy: -268.157191 where: bonds (distance) C4'-P energy: -51.533 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -70.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -825.113971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.113971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.113971 (E_RNA) where: Base-Base interactions energy: -561.465 where: short stacking energy: -251.895 Base-Backbone interact. energy: -0.311 local terms energy: -263.337542 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -57.856 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -69.039 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: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -765.043136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.043136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.043136 (E_RNA) where: Base-Base interactions energy: -539.220 where: short stacking energy: -234.669 Base-Backbone interact. energy: 1.352 local terms energy: -227.175564 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -66.262 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: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -735.358251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.358251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.358251 (E_RNA) where: Base-Base interactions energy: -523.717 where: short stacking energy: -214.528 Base-Backbone interact. energy: -0.184 local terms energy: -211.456946 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -55.535 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: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -755.473426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.473426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.473426 (E_RNA) where: Base-Base interactions energy: -530.938 where: short stacking energy: -224.455 Base-Backbone interact. energy: -2.101 local terms energy: -222.435318 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -58.605 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: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -716.805731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.805731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.805731 (E_RNA) where: Base-Base interactions energy: -503.753 where: short stacking energy: -213.551 Base-Backbone interact. energy: -1.235 local terms energy: -211.818093 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -63.149 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: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -638.177313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.177313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.177313 (E_RNA) where: Base-Base interactions energy: -427.304 where: short stacking energy: -202.041 Base-Backbone interact. energy: -0.834 local terms energy: -210.039572 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -43.518 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: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -560.477995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.477995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.477995 (E_RNA) where: Base-Base interactions energy: -365.633 where: short stacking energy: -163.817 Base-Backbone interact. energy: -1.057 local terms energy: -193.788039 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -43.501 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: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -418.454323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.454323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.454323 (E_RNA) where: Base-Base interactions energy: -248.273 where: short stacking energy: -117.879 Base-Backbone interact. energy: -1.202 local terms energy: -168.979701 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -16.799 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: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -306.749754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.749754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.749754 (E_RNA) where: Base-Base interactions energy: -166.676 where: short stacking energy: -96.428 Base-Backbone interact. energy: -1.061 local terms energy: -139.012784 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -9.551 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: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -888.041331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.041331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.041331 (E_RNA) where: Base-Base interactions energy: -632.827 where: short stacking energy: -253.971 Base-Backbone interact. energy: -1.596 local terms energy: -253.618111 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -67.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -822.694037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.694037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.694037 (E_RNA) where: Base-Base interactions energy: -560.767 where: short stacking energy: -252.043 Base-Backbone interact. energy: -0.361 local terms energy: -261.566292 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -69.383 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: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -782.664091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.664091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.664091 (E_RNA) where: Base-Base interactions energy: -543.388 where: short stacking energy: -250.722 Base-Backbone interact. energy: 0.104 local terms energy: -239.380291 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -67.361 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: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -773.240263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.240263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.240263 (E_RNA) where: Base-Base interactions energy: -526.566 where: short stacking energy: -218.663 Base-Backbone interact. energy: 2.205 local terms energy: -248.879193 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -62.003 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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -726.186244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.186244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.186244 (E_RNA) where: Base-Base interactions energy: -496.480 where: short stacking energy: -209.239 Base-Backbone interact. energy: -0.740 local terms energy: -228.965723 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -62.369 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: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -705.440404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.440404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.440404 (E_RNA) where: Base-Base interactions energy: -489.424 where: short stacking energy: -200.273 Base-Backbone interact. energy: 0.630 local terms energy: -216.647211 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -50.120 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: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -629.096693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.096693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.096693 (E_RNA) where: Base-Base interactions energy: -436.741 where: short stacking energy: -192.433 Base-Backbone interact. energy: -1.166 local terms energy: -191.190465 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -39.193 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -42.947 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: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -553.527438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.527438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.527438 (E_RNA) where: Base-Base interactions energy: -380.871 where: short stacking energy: -170.548 Base-Backbone interact. energy: 2.096 local terms energy: -174.752406 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -36.497 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: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -412.362572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.362572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.362572 (E_RNA) where: Base-Base interactions energy: -268.357 where: short stacking energy: -118.279 Base-Backbone interact. energy: -3.542 local terms energy: -140.463360 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -10.195 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: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -307.712737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.712737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.712737 (E_RNA) where: Base-Base interactions energy: -147.707 where: short stacking energy: -80.017 Base-Backbone interact. energy: -0.712 local terms energy: -159.293216 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -15.340 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: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -896.772879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.772879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.772879 (E_RNA) where: Base-Base interactions energy: -647.540 where: short stacking energy: -255.806 Base-Backbone interact. energy: 0.004 local terms energy: -249.236905 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -72.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -810.177752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.177752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.177752 (E_RNA) where: Base-Base interactions energy: -545.247 where: short stacking energy: -248.126 Base-Backbone interact. energy: -0.655 local terms energy: -264.275440 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -59.088 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -73.174 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: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -791.526923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.526923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.526923 (E_RNA) where: Base-Base interactions energy: -553.423 where: short stacking energy: -239.559 Base-Backbone interact. energy: -1.385 local terms energy: -236.718799 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -65.398 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: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -758.916963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.916963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.916963 (E_RNA) where: Base-Base interactions energy: -525.684 where: short stacking energy: -223.808 Base-Backbone interact. energy: -1.838 local terms energy: -231.394726 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -66.125 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: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -752.097415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.097415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.097415 (E_RNA) where: Base-Base interactions energy: -510.030 where: short stacking energy: -218.350 Base-Backbone interact. energy: -0.299 local terms energy: -241.769104 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -62.007 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: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -695.167782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.167782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.167782 (E_RNA) where: Base-Base interactions energy: -473.316 where: short stacking energy: -207.281 Base-Backbone interact. energy: -1.603 local terms energy: -220.248947 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -57.742 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: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -627.458686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.458686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.458686 (E_RNA) where: Base-Base interactions energy: -420.040 where: short stacking energy: -167.207 Base-Backbone interact. energy: -0.001 local terms energy: -207.417649 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.822 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: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -564.209406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.209406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.209406 (E_RNA) where: Base-Base interactions energy: -364.556 where: short stacking energy: -162.200 Base-Backbone interact. energy: -3.386 local terms energy: -196.267683 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -38.902 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: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -432.726641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.726641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.726641 (E_RNA) where: Base-Base interactions energy: -276.073 where: short stacking energy: -114.781 Base-Backbone interact. energy: -3.284 local terms energy: -153.369649 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -13.977 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: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -294.181655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.181655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.181655 (E_RNA) where: Base-Base interactions energy: -132.047 where: short stacking energy: -78.211 Base-Backbone interact. energy: -0.771 local terms energy: -161.363365 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -4.388 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: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -890.668604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.668604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.668604 (E_RNA) where: Base-Base interactions energy: -637.848 where: short stacking energy: -260.371 Base-Backbone interact. energy: -1.730 local terms energy: -251.090839 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -70.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -833.398615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.398615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.398615 (E_RNA) where: Base-Base interactions energy: -576.182 where: short stacking energy: -263.283 Base-Backbone interact. energy: -0.625 local terms energy: -256.591649 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -72.666 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: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -781.110862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.110862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.110862 (E_RNA) where: Base-Base interactions energy: -542.701 where: short stacking energy: -256.867 Base-Backbone interact. energy: -0.421 local terms energy: -237.989622 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -73.445 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: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -788.842128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.842128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.842128 (E_RNA) where: Base-Base interactions energy: -535.491 where: short stacking energy: -241.543 Base-Backbone interact. energy: -0.600 local terms energy: -252.751944 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -68.019 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: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -730.571571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.571571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.571571 (E_RNA) where: Base-Base interactions energy: -507.737 where: short stacking energy: -214.699 Base-Backbone interact. energy: -1.404 local terms energy: -221.430556 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -59.137 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: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -702.318312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.318312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.318312 (E_RNA) where: Base-Base interactions energy: -502.470 where: short stacking energy: -208.445 Base-Backbone interact. energy: -0.881 local terms energy: -198.967224 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -50.600 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: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -628.731729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.731729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.731729 (E_RNA) where: Base-Base interactions energy: -423.710 where: short stacking energy: -190.292 Base-Backbone interact. energy: 0.630 local terms energy: -205.651906 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.893 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: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -546.979268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.979268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.979268 (E_RNA) where: Base-Base interactions energy: -357.133 where: short stacking energy: -176.292 Base-Backbone interact. energy: -0.385 local terms energy: -189.461888 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -39.668 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: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -386.330025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.330025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.330025 (E_RNA) where: Base-Base interactions energy: -226.063 where: short stacking energy: -113.933 Base-Backbone interact. energy: 1.514 local terms energy: -161.781087 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -9.398 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: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -334.578271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.578271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.578271 (E_RNA) where: Base-Base interactions energy: -190.555 where: short stacking energy: -96.919 Base-Backbone interact. energy: 0.788 local terms energy: -144.812209 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -1.881 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: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -869.569626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.569626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.569626 (E_RNA) where: Base-Base interactions energy: -615.642 where: short stacking energy: -250.313 Base-Backbone interact. energy: -0.466 local terms energy: -253.461119 where: bonds (distance) C4'-P energy: -54.040 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -69.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -818.981553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.981553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.981553 (E_RNA) where: Base-Base interactions energy: -556.020 where: short stacking energy: -259.679 Base-Backbone interact. energy: -0.381 local terms energy: -262.580836 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -73.784 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: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -798.466570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.466570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.466570 (E_RNA) where: Base-Base interactions energy: -548.565 where: short stacking energy: -230.321 Base-Backbone interact. energy: -0.969 local terms energy: -248.931971 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -73.085 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: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -773.470651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.470651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.470651 (E_RNA) where: Base-Base interactions energy: -522.175 where: short stacking energy: -233.992 Base-Backbone interact. energy: -0.690 local terms energy: -250.605050 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -71.459 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: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -707.984409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.984409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.984409 (E_RNA) where: Base-Base interactions energy: -469.741 where: short stacking energy: -193.815 Base-Backbone interact. energy: -0.459 local terms energy: -237.784182 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -51.245 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: 474 Temperature: 1.150000 Total energy: -719.480521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.480521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.480521 (E_RNA) where: Base-Base interactions energy: -519.832 where: short stacking energy: -215.681 Base-Backbone interact. energy: 4.069 local terms energy: -203.717878 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -55.481 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: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -602.823367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.823367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.823367 (E_RNA) where: Base-Base interactions energy: -410.060 where: short stacking energy: -178.465 Base-Backbone interact. energy: 0.799 local terms energy: -193.562643 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -38.416 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: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -555.652492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.652492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.652492 (E_RNA) where: Base-Base interactions energy: -364.521 where: short stacking energy: -158.580 Base-Backbone interact. energy: 0.199 local terms energy: -191.331002 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -29.790 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: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -384.040142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.040142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.040142 (E_RNA) where: Base-Base interactions energy: -245.340 where: short stacking energy: -132.484 Base-Backbone interact. energy: -1.151 local terms energy: -137.548353 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -11.857 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: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -350.569803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.569803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.569803 (E_RNA) where: Base-Base interactions energy: -205.147 where: short stacking energy: -100.946 Base-Backbone interact. energy: -0.191 local terms energy: -145.231922 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -13.174 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: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -871.606162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.606162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.606162 (E_RNA) where: Base-Base interactions energy: -611.917 where: short stacking energy: -253.995 Base-Backbone interact. energy: 0.779 local terms energy: -260.468023 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -58.749 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -74.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -831.623202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.623202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.623202 (E_RNA) where: Base-Base interactions energy: -565.493 where: short stacking energy: -251.573 Base-Backbone interact. energy: -0.260 local terms energy: -265.870212 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -77.874 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: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -771.717412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.717412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.717412 (E_RNA) where: Base-Base interactions energy: -529.912 where: short stacking energy: -231.775 Base-Backbone interact. energy: -0.170 local terms energy: -241.635378 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -38.025 tors. eta vs tors. theta energy: -68.587 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: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -725.439291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.439291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.439291 (E_RNA) where: Base-Base interactions energy: -490.282 where: short stacking energy: -221.749 Base-Backbone interact. energy: 0.993 local terms energy: -236.150112 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -52.787 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: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -739.548088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.548088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.548088 (E_RNA) where: Base-Base interactions energy: -508.363 where: short stacking energy: -230.336 Base-Backbone interact. energy: -1.118 local terms energy: -230.067463 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -62.755 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: 475 Temperature: 1.150000 Total energy: -751.147123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.147123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.147123 (E_RNA) where: Base-Base interactions energy: -518.063 where: short stacking energy: -222.523 Base-Backbone interact. energy: -0.842 local terms energy: -232.241913 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -59.575 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: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -602.652222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.652222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.652222 (E_RNA) where: Base-Base interactions energy: -411.668 where: short stacking energy: -165.402 Base-Backbone interact. energy: 0.572 local terms energy: -191.555823 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -43.684 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: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -577.029041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.029041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.029041 (E_RNA) where: Base-Base interactions energy: -385.346 where: short stacking energy: -168.846 Base-Backbone interact. energy: -1.204 local terms energy: -190.478151 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -42.634 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: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -396.991216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.991216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.991216 (E_RNA) where: Base-Base interactions energy: -224.945 where: short stacking energy: -126.444 Base-Backbone interact. energy: -0.490 local terms energy: -171.556553 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -22.210 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: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -369.224306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.224306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.224306 (E_RNA) where: Base-Base interactions energy: -215.969 where: short stacking energy: -112.616 Base-Backbone interact. energy: -1.001 local terms energy: -152.254574 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -18.693 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: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -845.892822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.892822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.892822 (E_RNA) where: Base-Base interactions energy: -575.601 where: short stacking energy: -250.971 Base-Backbone interact. energy: -0.338 local terms energy: -269.954441 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -73.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -837.155345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.155345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.155345 (E_RNA) where: Base-Base interactions energy: -599.125 where: short stacking energy: -240.853 Base-Backbone interact. energy: 0.982 local terms energy: -239.012203 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -69.686 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: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -778.762936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.762936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.762936 (E_RNA) where: Base-Base interactions energy: -518.913 where: short stacking energy: -239.834 Base-Backbone interact. energy: -0.779 local terms energy: -259.071633 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -74.562 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: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -733.620159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.620159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.620159 (E_RNA) where: Base-Base interactions energy: -489.278 where: short stacking energy: -225.963 Base-Backbone interact. energy: -0.207 local terms energy: -244.135065 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -57.788 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: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -744.100303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.100303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.100303 (E_RNA) where: Base-Base interactions energy: -508.252 where: short stacking energy: -227.635 Base-Backbone interact. energy: 0.266 local terms energy: -236.114397 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -63.780 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: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -722.755840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.755840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.755840 (E_RNA) where: Base-Base interactions energy: -504.524 where: short stacking energy: -230.222 Base-Backbone interact. energy: 0.790 local terms energy: -219.021566 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -61.824 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: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -596.025977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.025977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.025977 (E_RNA) where: Base-Base interactions energy: -386.993 where: short stacking energy: -189.987 Base-Backbone interact. energy: -0.650 local terms energy: -208.382996 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -54.097 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: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -610.772328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.772328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.772328 (E_RNA) where: Base-Base interactions energy: -414.698 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.581 local terms energy: -195.493287 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -36.468 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: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -384.467394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.467394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.467394 (E_RNA) where: Base-Base interactions energy: -235.546 where: short stacking energy: -130.443 Base-Backbone interact. energy: -0.686 local terms energy: -148.235107 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -18.078 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: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -405.621252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.621252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.621252 (E_RNA) where: Base-Base interactions energy: -251.740 where: short stacking energy: -112.040 Base-Backbone interact. energy: -1.618 local terms energy: -152.262985 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -14.098 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: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -844.112261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.112261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.112261 (E_RNA) where: Base-Base interactions energy: -569.722 where: short stacking energy: -247.881 Base-Backbone interact. energy: 0.005 local terms energy: -274.395423 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -38.675 tors. eta vs tors. theta energy: -73.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -867.281640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.281640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.281640 (E_RNA) where: Base-Base interactions energy: -616.541 where: short stacking energy: -248.872 Base-Backbone interact. energy: 3.688 local terms energy: -254.428883 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -70.745 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -788.675145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.675145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.675145 (E_RNA) where: Base-Base interactions energy: -541.257 where: short stacking energy: -249.645 Base-Backbone interact. energy: -3.154 local terms energy: -244.264108 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -72.293 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: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -734.600374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.600374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.600374 (E_RNA) where: Base-Base interactions energy: -492.112 where: short stacking energy: -214.534 Base-Backbone interact. energy: -0.676 local terms energy: -241.812409 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -54.386 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -59.897 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: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -721.232367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.232367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.232367 (E_RNA) where: Base-Base interactions energy: -512.711 where: short stacking energy: -214.821 Base-Backbone interact. energy: -2.388 local terms energy: -206.133246 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -50.584 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: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -724.382862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.382862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.382862 (E_RNA) where: Base-Base interactions energy: -498.586 where: short stacking energy: -223.933 Base-Backbone interact. energy: -1.221 local terms energy: -224.576100 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -64.888 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: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -583.420818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.420818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.420818 (E_RNA) where: Base-Base interactions energy: -387.075 where: short stacking energy: -169.331 Base-Backbone interact. energy: -2.223 local terms energy: -194.123112 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -38.996 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: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -607.826866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.826866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.826866 (E_RNA) where: Base-Base interactions energy: -402.867 where: short stacking energy: -179.840 Base-Backbone interact. energy: -1.639 local terms energy: -203.320213 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -42.841 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: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -377.011984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.011984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.011984 (E_RNA) where: Base-Base interactions energy: -209.719 where: short stacking energy: -115.377 Base-Backbone interact. energy: -1.169 local terms energy: -166.124340 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -11.278 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: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -393.327945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.327945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.327945 (E_RNA) where: Base-Base interactions energy: -232.371 where: short stacking energy: -111.503 Base-Backbone interact. energy: -1.373 local terms energy: -159.584245 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -23.386 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: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -885.357415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.357415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.357415 (E_RNA) where: Base-Base interactions energy: -626.064 where: short stacking energy: -250.894 Base-Backbone interact. energy: -0.005 local terms energy: -259.288256 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -58.592 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -71.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -846.080581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.080581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.080581 (E_RNA) where: Base-Base interactions energy: -577.622 where: short stacking energy: -262.174 Base-Backbone interact. energy: 0.052 local terms energy: -268.511219 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -77.586 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: 478 Temperature: 1.000000 Total energy: -749.718237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.718237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.718237 (E_RNA) where: Base-Base interactions energy: -514.354 where: short stacking energy: -236.025 Base-Backbone interact. energy: -1.118 local terms energy: -234.246515 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -59.736 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: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -754.952803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.952803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.952803 (E_RNA) where: Base-Base interactions energy: -500.400 where: short stacking energy: -226.466 Base-Backbone interact. energy: -0.206 local terms energy: -254.346277 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -66.519 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: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -740.259462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.259462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.259462 (E_RNA) where: Base-Base interactions energy: -499.708 where: short stacking energy: -226.974 Base-Backbone interact. energy: -1.295 local terms energy: -239.256513 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -62.577 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: 478 Temperature: 1.150000 Total energy: -736.074038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.074038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.074038 (E_RNA) where: Base-Base interactions energy: -508.325 where: short stacking energy: -208.221 Base-Backbone interact. energy: 2.584 local terms energy: -230.333063 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -58.702 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: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -686.388125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.388125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.388125 (E_RNA) where: Base-Base interactions energy: -474.153 where: short stacking energy: -198.196 Base-Backbone interact. energy: 1.917 local terms energy: -214.152076 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -52.807 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: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -569.431329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.431329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.431329 (E_RNA) where: Base-Base interactions energy: -391.211 where: short stacking energy: -176.169 Base-Backbone interact. energy: -0.619 local terms energy: -177.601646 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -33.041 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: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -370.879979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.879979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.879979 (E_RNA) where: Base-Base interactions energy: -214.624 where: short stacking energy: -122.003 Base-Backbone interact. energy: 0.306 local terms energy: -156.562195 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -18.360 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: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -373.582501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.582501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.582501 (E_RNA) where: Base-Base interactions energy: -233.383 where: short stacking energy: -118.533 Base-Backbone interact. energy: 3.292 local terms energy: -143.491504 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -17.774 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: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -876.955138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.955138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.955138 (E_RNA) where: Base-Base interactions energy: -619.135 where: short stacking energy: -256.130 Base-Backbone interact. energy: -0.112 local terms energy: -257.708422 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -73.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -831.204855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.204855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.204855 (E_RNA) where: Base-Base interactions energy: -563.467 where: short stacking energy: -250.183 Base-Backbone interact. energy: -1.342 local terms energy: -266.396133 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -71.076 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: 479 Temperature: 1.000000 Total energy: -771.387662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.387662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.387662 (E_RNA) where: Base-Base interactions energy: -525.306 where: short stacking energy: -240.193 Base-Backbone interact. energy: -0.464 local terms energy: -245.617870 where: bonds (distance) C4'-P energy: -47.136 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -67.167 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: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -755.252224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.252224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.252224 (E_RNA) where: Base-Base interactions energy: -513.880 where: short stacking energy: -234.869 Base-Backbone interact. energy: -0.547 local terms energy: -240.825538 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -61.053 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: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -712.615835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.615835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.615835 (E_RNA) where: Base-Base interactions energy: -470.217 where: short stacking energy: -201.537 Base-Backbone interact. energy: -2.029 local terms energy: -240.369387 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -56.509 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: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -694.152011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.152011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.152011 (E_RNA) where: Base-Base interactions energy: -480.459 where: short stacking energy: -215.834 Base-Backbone interact. energy: -2.154 local terms energy: -211.538551 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -53.670 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: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -680.959479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.959479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.959479 (E_RNA) where: Base-Base interactions energy: -470.035 where: short stacking energy: -196.224 Base-Backbone interact. energy: -1.260 local terms energy: -209.664452 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -50.983 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: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -568.686407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.686407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.686407 (E_RNA) where: Base-Base interactions energy: -370.192 where: short stacking energy: -179.188 Base-Backbone interact. energy: -0.272 local terms energy: -198.221686 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -50.128 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: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -379.271807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.271807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.271807 (E_RNA) where: Base-Base interactions energy: -218.580 where: short stacking energy: -95.237 Base-Backbone interact. energy: 1.484 local terms energy: -162.176033 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -21.374 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: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -370.904350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.904350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.904350 (E_RNA) where: Base-Base interactions energy: -228.536 where: short stacking energy: -117.162 Base-Backbone interact. energy: 0.199 local terms energy: -142.567246 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -13.260 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: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -841.807703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.807703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.807703 (E_RNA) where: Base-Base interactions energy: -561.718 where: short stacking energy: -254.555 Base-Backbone interact. energy: -1.449 local terms energy: -278.640230 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -73.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -862.301051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.301051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.301051 (E_RNA) where: Base-Base interactions energy: -624.680 where: short stacking energy: -253.550 Base-Backbone interact. energy: 0.060 local terms energy: -237.681332 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -39.777 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -71.793 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: 480 Temperature: 1.000000 Total energy: -774.432144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.432144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.432144 (E_RNA) where: Base-Base interactions energy: -529.803 where: short stacking energy: -237.799 Base-Backbone interact. energy: -0.353 local terms energy: -244.275631 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -59.717 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: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -742.491306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.491306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.491306 (E_RNA) where: Base-Base interactions energy: -512.731 where: short stacking energy: -204.708 Base-Backbone interact. energy: 1.168 local terms energy: -230.928217 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -55.438 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: 480 Temperature: 1.100000 Total energy: -715.153037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.153037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.153037 (E_RNA) where: Base-Base interactions energy: -493.536 where: short stacking energy: -221.236 Base-Backbone interact. energy: -0.474 local terms energy: -221.143097 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -53.214 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: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -678.261347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.261347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.261347 (E_RNA) where: Base-Base interactions energy: -470.913 where: short stacking energy: -198.923 Base-Backbone interact. energy: -0.679 local terms energy: -206.669704 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -48.727 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: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -683.885900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.885900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.885900 (E_RNA) where: Base-Base interactions energy: -473.750 where: short stacking energy: -184.506 Base-Backbone interact. energy: 0.104 local terms energy: -210.239752 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -48.905 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: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -579.372662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.372662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.372662 (E_RNA) where: Base-Base interactions energy: -381.293 where: short stacking energy: -182.380 Base-Backbone interact. energy: 4.108 local terms energy: -202.187536 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -48.760 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: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -363.141616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.141616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.141616 (E_RNA) where: Base-Base interactions energy: -216.942 where: short stacking energy: -96.416 Base-Backbone interact. energy: 2.382 local terms energy: -148.582523 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -7.564 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: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -371.543330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.543330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.543330 (E_RNA) where: Base-Base interactions energy: -196.591 where: short stacking energy: -110.650 Base-Backbone interact. energy: -0.845 local terms energy: -174.107383 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -16.078 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: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -836.185399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.185399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.185399 (E_RNA) where: Base-Base interactions energy: -574.599 where: short stacking energy: -259.869 Base-Backbone interact. energy: -0.139 local terms energy: -261.447084 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -77.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -882.921002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.921002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.921002 (E_RNA) where: Base-Base interactions energy: -628.770 where: short stacking energy: -253.774 Base-Backbone interact. energy: 0.330 local terms energy: -254.481078 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -49.598 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -72.157 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: 481 Temperature: 1.000000 Total energy: -747.601425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.601425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.601425 (E_RNA) where: Base-Base interactions energy: -493.871 where: short stacking energy: -217.411 Base-Backbone interact. energy: -2.537 local terms energy: -251.193450 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -63.137 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: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -751.519881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.519881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.519881 (E_RNA) where: Base-Base interactions energy: -496.375 where: short stacking energy: -215.458 Base-Backbone interact. energy: 0.930 local terms energy: -256.075127 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -61.322 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: 481 Temperature: 1.100000 Total energy: -718.154576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.154576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.154576 (E_RNA) where: Base-Base interactions energy: -495.037 where: short stacking energy: -221.793 Base-Backbone interact. energy: 1.238 local terms energy: -224.356009 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -61.232 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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -664.448696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.448696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.448696 (E_RNA) where: Base-Base interactions energy: -447.890 where: short stacking energy: -195.774 Base-Backbone interact. energy: -1.308 local terms energy: -215.251454 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -53.512 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: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -648.655156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.655156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.655156 (E_RNA) where: Base-Base interactions energy: -441.151 where: short stacking energy: -187.377 Base-Backbone interact. energy: -1.415 local terms energy: -206.088400 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -38.195 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: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -556.670847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.670847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.670847 (E_RNA) where: Base-Base interactions energy: -352.518 where: short stacking energy: -168.294 Base-Backbone interact. energy: 0.158 local terms energy: -204.311665 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -46.730 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: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -397.646722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.646722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.646722 (E_RNA) where: Base-Base interactions energy: -251.697 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.330 local terms energy: -145.619638 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -24.462 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: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -242.268884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.268884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.268884 (E_RNA) where: Base-Base interactions energy: -108.277 where: short stacking energy: -74.541 Base-Backbone interact. energy: 0.703 local terms energy: -134.695289 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: 5.037 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: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -882.083123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.083123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.083123 (E_RNA) where: Base-Base interactions energy: -623.298 where: short stacking energy: -260.554 Base-Backbone interact. energy: 0.807 local terms energy: -259.591371 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -78.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -817.583614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.583614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.583614 (E_RNA) where: Base-Base interactions energy: -557.042 where: short stacking energy: -246.432 Base-Backbone interact. energy: -0.787 local terms energy: -259.754460 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -53.103 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -74.842 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: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -792.389434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.389434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.389434 (E_RNA) where: Base-Base interactions energy: -546.733 where: short stacking energy: -250.846 Base-Backbone interact. energy: -0.747 local terms energy: -244.909405 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -66.361 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: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -723.533525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.533525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.533525 (E_RNA) where: Base-Base interactions energy: -485.860 where: short stacking energy: -210.558 Base-Backbone interact. energy: -1.652 local terms energy: -236.021353 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -54.612 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: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -688.141123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.141123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.141123 (E_RNA) where: Base-Base interactions energy: -464.368 where: short stacking energy: -196.062 Base-Backbone interact. energy: -0.221 local terms energy: -223.552440 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -53.026 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: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -705.482140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.482140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.482140 (E_RNA) where: Base-Base interactions energy: -484.234 where: short stacking energy: -213.250 Base-Backbone interact. energy: 0.069 local terms energy: -221.317357 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -52.141 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: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -659.774174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.774174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.774174 (E_RNA) where: Base-Base interactions energy: -465.503 where: short stacking energy: -185.734 Base-Backbone interact. energy: -1.980 local terms energy: -192.291341 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -49.628 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: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -535.312766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.312766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.312766 (E_RNA) where: Base-Base interactions energy: -340.161 where: short stacking energy: -154.457 Base-Backbone interact. energy: -0.088 local terms energy: -195.063554 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -39.312 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: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -397.162385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.162385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.162385 (E_RNA) where: Base-Base interactions energy: -227.029 where: short stacking energy: -111.417 Base-Backbone interact. energy: -1.492 local terms energy: -168.641245 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -5.879 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: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -208.901747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.901747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.901747 (E_RNA) where: Base-Base interactions energy: -76.226 where: short stacking energy: -60.352 Base-Backbone interact. energy: -0.518 local terms energy: -132.157360 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: 6.795 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) out arg RESULTS//1/P1_2-41e3cc54_01 DONE DONE