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-d5ff493c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-d5ff493c/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-d5ff493c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-d5ff493c/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-d5ff493c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-d5ff493c/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-d5ff493c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-d5ff493c/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-d5ff493c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-d5ff493c/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-d5ff493c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-d5ff493c/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-d5ff493c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-d5ff493c/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-d5ff493c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-d5ff493c/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-d5ff493c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-d5ff493c/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-d5ff493c/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/P1-d5ff493c/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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -295.752973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.752973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.752973 (E_RNA) where: Base-Base interactions energy: -133.255 where: short stacking energy: -94.487 Base-Backbone interact. energy: -0.171 local terms energy: -162.327943 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -2.119 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: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -264.046295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.046295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.046295 (E_RNA) where: Base-Base interactions energy: -100.925 where: short stacking energy: -83.584 Base-Backbone interact. energy: -0.326 local terms energy: -162.795478 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -2.537 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: 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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -347.211096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.211096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.211096 (E_RNA) where: Base-Base interactions energy: -192.535 where: short stacking energy: -104.879 Base-Backbone interact. energy: -2.485 local terms energy: -152.190626 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -7.048 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -252.313992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.313992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.313992 (E_RNA) where: Base-Base interactions energy: -105.908 where: short stacking energy: -88.392 Base-Backbone interact. energy: 0.294 local terms energy: -146.699945 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -11.906 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -268.600387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.600387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.600387 (E_RNA) where: Base-Base interactions energy: -121.837 where: short stacking energy: -87.803 Base-Backbone interact. energy: -0.887 local terms energy: -145.875966 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: 1.327 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: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -229.747614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.747614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.747614 (E_RNA) where: Base-Base interactions energy: -90.249 where: short stacking energy: -59.638 Base-Backbone interact. energy: 1.454 local terms energy: -140.952451 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: 1.390 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: 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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -321.220981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.220981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.220981 (E_RNA) where: Base-Base interactions energy: -136.421 where: short stacking energy: -104.683 Base-Backbone interact. energy: -0.394 local terms energy: -184.405764 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -13.331 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: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -309.325653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.325653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.325653 (E_RNA) where: Base-Base interactions energy: -133.905 where: short stacking energy: -109.805 Base-Backbone interact. energy: -0.665 local terms energy: -174.754974 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -24.200 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: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -303.899564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.899564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.899564 (E_RNA) where: Base-Base interactions energy: -155.162 where: short stacking energy: -97.151 Base-Backbone interact. energy: -0.352 local terms energy: -148.385774 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: 0.091 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: 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: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -277.807557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.807557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.807557 (E_RNA) where: Base-Base interactions energy: -133.421 where: short stacking energy: -63.583 Base-Backbone interact. energy: 0.142 local terms energy: -144.528672 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: 9.148 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: 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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -359.471124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.471124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.471124 (E_RNA) where: Base-Base interactions energy: -180.394 where: short stacking energy: -122.458 Base-Backbone interact. energy: -0.449 local terms energy: -178.627861 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -26.351 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: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -266.586794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.586794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.586794 (E_RNA) where: Base-Base interactions energy: -106.467 where: short stacking energy: -95.696 Base-Backbone interact. energy: 3.995 local terms energy: -164.114916 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -7.221 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: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -308.518436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.518436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.518436 (E_RNA) where: Base-Base interactions energy: -153.061 where: short stacking energy: -90.667 Base-Backbone interact. energy: -0.005 local terms energy: -155.452329 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -18.699 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: 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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -234.728738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.728738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.728738 (E_RNA) where: Base-Base interactions energy: -89.347 where: short stacking energy: -49.311 Base-Backbone interact. energy: -0.467 local terms energy: -144.914226 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -2.021 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: 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: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -432.196924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.196924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.196924 (E_RNA) where: Base-Base interactions energy: -247.687 where: short stacking energy: -140.919 Base-Backbone interact. energy: 1.361 local terms energy: -185.870151 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -24.510 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: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -312.482740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.482740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.482740 (E_RNA) where: Base-Base interactions energy: -131.397 where: short stacking energy: -99.361 Base-Backbone interact. energy: -0.248 local terms energy: -180.838067 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -19.235 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: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -349.678830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.678830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.678830 (E_RNA) where: Base-Base interactions energy: -177.973 where: short stacking energy: -89.822 Base-Backbone interact. energy: -0.708 local terms energy: -170.997721 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -12.593 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -243.999923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.999923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.999923 (E_RNA) where: Base-Base interactions energy: -116.767 where: short stacking energy: -94.250 Base-Backbone interact. energy: 0.618 local terms energy: -127.850570 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -2.239 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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -309.230704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.230704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.230704 (E_RNA) where: Base-Base interactions energy: -164.051 where: short stacking energy: -87.227 Base-Backbone interact. energy: -0.014 local terms energy: -145.166151 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -3.369 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: 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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -448.195215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.195215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.195215 (E_RNA) where: Base-Base interactions energy: -260.433 where: short stacking energy: -140.471 Base-Backbone interact. energy: 0.983 local terms energy: -188.745407 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -34.917 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: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -463.924492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.924492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.924492 (E_RNA) where: Base-Base interactions energy: -271.329 where: short stacking energy: -147.644 Base-Backbone interact. energy: -0.657 local terms energy: -191.938715 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -26.876 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: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -277.217105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.217105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.217105 (E_RNA) where: Base-Base interactions energy: -125.598 where: short stacking energy: -95.984 Base-Backbone interact. energy: 0.338 local terms energy: -151.957600 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -7.145 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: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -364.033051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.033051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.033051 (E_RNA) where: Base-Base interactions energy: -204.788 where: short stacking energy: -108.706 Base-Backbone interact. energy: -1.001 local terms energy: -158.243764 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -16.525 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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -229.502199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.502199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.502199 (E_RNA) where: Base-Base interactions energy: -85.583 where: short stacking energy: -80.831 Base-Backbone interact. energy: -0.729 local terms energy: -143.190884 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -4.123 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: 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: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -558.018965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.018965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.018965 (E_RNA) where: Base-Base interactions energy: -353.020 where: short stacking energy: -167.647 Base-Backbone interact. energy: 3.114 local terms energy: -208.113481 where: bonds (distance) C4'-P energy: -45.696 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -34.489 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: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -574.220090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.220090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.220090 (E_RNA) where: Base-Base interactions energy: -382.512 where: short stacking energy: -165.092 Base-Backbone interact. energy: -1.316 local terms energy: -190.392223 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -31.434 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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -443.694324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.694324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.694324 (E_RNA) where: Base-Base interactions energy: -271.036 where: short stacking energy: -127.045 Base-Backbone interact. energy: -0.669 local terms energy: -171.989229 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -25.578 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: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -441.987478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.987478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.987478 (E_RNA) where: Base-Base interactions energy: -248.654 where: short stacking energy: -140.489 Base-Backbone interact. energy: -1.287 local terms energy: -192.046505 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -25.937 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: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -390.754898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.754898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.754898 (E_RNA) where: Base-Base interactions energy: -228.021 where: short stacking energy: -140.543 Base-Backbone interact. energy: 0.221 local terms energy: -162.955034 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -15.998 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: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -295.074949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.074949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.074949 (E_RNA) where: Base-Base interactions energy: -150.871 where: short stacking energy: -98.715 Base-Backbone interact. energy: -1.278 local terms energy: -142.925993 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: 1.087 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: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -247.385424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.385424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.385424 (E_RNA) where: Base-Base interactions energy: -120.356 where: short stacking energy: -98.535 Base-Backbone interact. energy: -0.188 local terms energy: -126.841356 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -6.805 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -259.271903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.271903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.271903 (E_RNA) where: Base-Base interactions energy: -111.846 where: short stacking energy: -60.982 Base-Backbone interact. energy: 0.114 local terms energy: -147.540349 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: 6.690 Dist. restrs. and SS energy: 0.000 (S_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: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -581.922429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.922429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.922429 (E_RNA) where: Base-Base interactions energy: -379.571 where: short stacking energy: -178.010 Base-Backbone interact. energy: -0.381 local terms energy: -201.970115 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -38.631 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: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -565.855166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.855166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.855166 (E_RNA) where: Base-Base interactions energy: -375.414 where: short stacking energy: -170.613 Base-Backbone interact. energy: 0.936 local terms energy: -191.377110 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -30.235 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: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -474.871691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.871691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.871691 (E_RNA) where: Base-Base interactions energy: -284.416 where: short stacking energy: -151.649 Base-Backbone interact. energy: -0.386 local terms energy: -190.069254 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -25.495 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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -465.079825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.079825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.079825 (E_RNA) where: Base-Base interactions energy: -282.036 where: short stacking energy: -129.961 Base-Backbone interact. energy: -1.010 local terms energy: -182.033990 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -31.520 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: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -394.560571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.560571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.560571 (E_RNA) where: Base-Base interactions energy: -224.054 where: short stacking energy: -143.072 Base-Backbone interact. energy: -0.763 local terms energy: -169.742886 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -27.385 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: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -232.435946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.435946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.435946 (E_RNA) where: Base-Base interactions energy: -97.478 where: short stacking energy: -74.423 Base-Backbone interact. energy: -0.082 local terms energy: -134.875449 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -6.682 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: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -245.408553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.408553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.408553 (E_RNA) where: Base-Base interactions energy: -126.444 where: short stacking energy: -81.191 Base-Backbone interact. energy: 2.380 local terms energy: -121.344035 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: 7.184 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: 11 Temperature: 1.350000 Total energy: -277.092878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.092878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.092878 (E_RNA) where: Base-Base interactions energy: -127.058 where: short stacking energy: -61.579 Base-Backbone interact. energy: -1.170 local terms energy: -148.865222 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: 0.332 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: 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: -612.344859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.344859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.344859 (E_RNA) where: Base-Base interactions energy: -393.486 where: short stacking energy: -192.427 Base-Backbone interact. energy: -1.719 local terms energy: -217.139402 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -34.166 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: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -591.649364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.649364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.649364 (E_RNA) where: Base-Base interactions energy: -383.407 where: short stacking energy: -191.637 Base-Backbone interact. energy: -0.926 local terms energy: -207.316705 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -40.630 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -40.643 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: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -501.640470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.640470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.640470 (E_RNA) where: Base-Base interactions energy: -296.742 where: short stacking energy: -156.613 Base-Backbone interact. energy: -1.263 local terms energy: -203.635110 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -36.039 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: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -462.365569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.365569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.365569 (E_RNA) where: Base-Base interactions energy: -275.961 where: short stacking energy: -131.717 Base-Backbone interact. energy: -0.111 local terms energy: -186.293591 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -30.929 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: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -263.771723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.771723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.771723 (E_RNA) where: Base-Base interactions energy: -115.179 where: short stacking energy: -81.011 Base-Backbone interact. energy: -0.881 local terms energy: -147.711580 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -0.739 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: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -259.362171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.362171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.362171 (E_RNA) where: Base-Base interactions energy: -108.950 where: short stacking energy: -75.511 Base-Backbone interact. energy: -0.889 local terms energy: -149.522938 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -1.123 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: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -311.500269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.500269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.500269 (E_RNA) where: Base-Base interactions energy: -161.631 where: short stacking energy: -107.515 Base-Backbone interact. energy: 2.187 local terms energy: -152.055572 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -8.842 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: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -238.971685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.971685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.971685 (E_RNA) where: Base-Base interactions energy: -107.727 where: short stacking energy: -62.274 Base-Backbone interact. energy: 0.518 local terms energy: -131.763119 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: 8.030 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: 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: -678.578206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.578206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.578206 (E_RNA) where: Base-Base interactions energy: -456.263 where: short stacking energy: -199.027 Base-Backbone interact. energy: 0.659 local terms energy: -222.974551 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -46.422 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: 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: -557.386541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.386541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.386541 (E_RNA) where: Base-Base interactions energy: -352.816 where: short stacking energy: -151.453 Base-Backbone interact. energy: -1.126 local terms energy: -203.444931 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -33.419 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: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -524.838123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.838123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.838123 (E_RNA) where: Base-Base interactions energy: -331.709 where: short stacking energy: -172.472 Base-Backbone interact. energy: 1.948 local terms energy: -195.077455 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -36.082 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: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -468.041237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.041237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.041237 (E_RNA) where: Base-Base interactions energy: -283.580 where: short stacking energy: -131.912 Base-Backbone interact. energy: -1.433 local terms energy: -183.028486 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -22.582 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: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -267.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.649928 (E_RNA) where: Base-Base interactions energy: -116.614 where: short stacking energy: -100.602 Base-Backbone interact. energy: 2.460 local terms energy: -153.496131 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -14.529 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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -351.258396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.258396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.258396 (E_RNA) where: Base-Base interactions energy: -197.803 where: short stacking energy: -122.981 Base-Backbone interact. energy: -0.771 local terms energy: -152.684339 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (S_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: 13 Temperature: 1.300000 Total energy: -222.980515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.980515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.980515 (E_RNA) where: Base-Base interactions energy: -92.199 where: short stacking energy: -80.732 Base-Backbone interact. energy: -0.855 local terms energy: -129.927048 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -1.134 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: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -211.625168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.625168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.625168 (E_RNA) where: Base-Base interactions energy: -79.077 where: short stacking energy: -71.515 Base-Backbone interact. energy: 2.509 local terms energy: -135.057113 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -2.490 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: 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: -686.593043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.593043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.593043 (E_RNA) where: Base-Base interactions energy: -450.727 where: short stacking energy: -206.326 Base-Backbone interact. energy: 1.995 local terms energy: -237.860807 where: bonds (distance) C4'-P energy: -49.879 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -56.698 flat angles P-C4'-P energy: -40.585 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: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -654.334354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.334354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.334354 (E_RNA) where: Base-Base interactions energy: -433.449 where: short stacking energy: -189.982 Base-Backbone interact. energy: -1.475 local terms energy: -219.410351 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -43.386 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: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -577.636445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.636445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.636445 (E_RNA) where: Base-Base interactions energy: -366.436 where: short stacking energy: -177.899 Base-Backbone interact. energy: 0.609 local terms energy: -211.809636 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -38.195 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: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -517.749270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.749270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.749270 (E_RNA) where: Base-Base interactions energy: -322.905 where: short stacking energy: -166.371 Base-Backbone interact. energy: -1.104 local terms energy: -193.740943 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -39.747 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: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -494.059842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.059842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.059842 (E_RNA) where: Base-Base interactions energy: -319.250 where: short stacking energy: -157.069 Base-Backbone interact. energy: 1.063 local terms energy: -175.873144 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -25.978 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: 14 Temperature: 1.200000 Total energy: -393.015387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.015387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.015387 (E_RNA) where: Base-Base interactions energy: -212.169 where: short stacking energy: -125.892 Base-Backbone interact. energy: 3.245 local terms energy: -184.091096 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -27.671 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: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -306.138581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.138581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.138581 (E_RNA) where: Base-Base interactions energy: -151.974 where: short stacking energy: -92.134 Base-Backbone interact. energy: -1.593 local terms energy: -152.570751 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -7.852 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: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -260.169813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.169813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.169813 (E_RNA) where: Base-Base interactions energy: -120.905 where: short stacking energy: -68.925 Base-Backbone interact. energy: -1.322 local terms energy: -137.943585 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: 5.242 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: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -238.829604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.829604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.829604 (E_RNA) where: Base-Base interactions energy: -92.197 where: short stacking energy: -85.364 Base-Backbone interact. energy: -0.828 local terms energy: -145.804583 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -0.006 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: 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: -705.142511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.142511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.142511 (E_RNA) where: Base-Base interactions energy: -453.105 where: short stacking energy: -216.364 Base-Backbone interact. energy: -0.153 local terms energy: -251.884916 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -53.930 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -54.913 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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -660.980376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.980376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.980376 (E_RNA) where: Base-Base interactions energy: -434.326 where: short stacking energy: -195.787 Base-Backbone interact. energy: -1.568 local terms energy: -225.086337 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -55.496 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: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -591.937128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.937128 (E_RNA) where: Base-Base interactions energy: -391.483 where: short stacking energy: -165.276 Base-Backbone interact. energy: 0.719 local terms energy: -201.172945 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -32.699 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: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -530.618176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.618176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.618176 (E_RNA) where: Base-Base interactions energy: -318.099 where: short stacking energy: -155.174 Base-Backbone interact. energy: -2.232 local terms energy: -210.286939 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -32.124 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: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -458.788409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.788409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.788409 (E_RNA) where: Base-Base interactions energy: -274.308 where: short stacking energy: -126.435 Base-Backbone interact. energy: -0.528 local terms energy: -183.951578 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -24.217 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: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -390.203409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.203409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.203409 (E_RNA) where: Base-Base interactions energy: -215.409 where: short stacking energy: -96.710 Base-Backbone interact. energy: 1.544 local terms energy: -176.338404 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -26.474 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: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -396.101802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.101802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.101802 (E_RNA) where: Base-Base interactions energy: -219.738 where: short stacking energy: -112.658 Base-Backbone interact. energy: -1.444 local terms energy: -174.919882 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -15.842 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: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -364.374876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.374876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.374876 (E_RNA) where: Base-Base interactions energy: -214.704 where: short stacking energy: -106.182 Base-Backbone interact. energy: -0.943 local terms energy: -148.727957 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -19.784 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: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -233.748107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.748107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.748107 (E_RNA) where: Base-Base interactions energy: -103.114 where: short stacking energy: -80.665 Base-Backbone interact. energy: 2.661 local terms energy: -133.295477 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -45.606 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: 11.275 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: 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: -710.277715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.277715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.277715 (E_RNA) where: Base-Base interactions energy: -454.150 where: short stacking energy: -238.612 Base-Backbone interact. energy: -0.045 local terms energy: -256.082664 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -64.665 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: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -628.813577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.813577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.813577 (E_RNA) where: Base-Base interactions energy: -415.463 where: short stacking energy: -164.351 Base-Backbone interact. energy: -2.294 local terms energy: -211.056747 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -36.776 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: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -574.215407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.215407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.215407 (E_RNA) where: Base-Base interactions energy: -380.109 where: short stacking energy: -160.107 Base-Backbone interact. energy: -1.241 local terms energy: -192.864884 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -33.608 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: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -564.831379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.831379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.831379 (E_RNA) where: Base-Base interactions energy: -370.293 where: short stacking energy: -147.677 Base-Backbone interact. energy: 2.009 local terms energy: -196.548067 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -34.197 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: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -481.339854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.339854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.339854 (E_RNA) where: Base-Base interactions energy: -291.944 where: short stacking energy: -151.960 Base-Backbone interact. energy: 0.416 local terms energy: -189.811468 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -32.624 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: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -421.261451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.261451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.261451 (E_RNA) where: Base-Base interactions energy: -239.994 where: short stacking energy: -142.973 Base-Backbone interact. energy: -1.013 local terms energy: -180.254340 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -28.346 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: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -329.171814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.171814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.171814 (E_RNA) where: Base-Base interactions energy: -176.707 where: short stacking energy: -91.620 Base-Backbone interact. energy: -0.840 local terms energy: -151.624870 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -4.969 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: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -325.966329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.966329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.966329 (E_RNA) where: Base-Base interactions energy: -174.019 where: short stacking energy: -97.039 Base-Backbone interact. energy: -1.516 local terms energy: -150.431923 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -12.367 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: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -230.194854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.194854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.194854 (E_RNA) where: Base-Base interactions energy: -108.584 where: short stacking energy: -95.082 Base-Backbone interact. energy: 0.086 local terms energy: -121.697164 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -9.955 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: 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: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -745.128239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.128239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.128239 (E_RNA) where: Base-Base interactions energy: -501.929 where: short stacking energy: -231.672 Base-Backbone interact. energy: 2.300 local terms energy: -245.498750 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -57.118 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -56.029 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: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -626.831916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.831916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.831916 (E_RNA) where: Base-Base interactions energy: -418.978 where: short stacking energy: -179.591 Base-Backbone interact. energy: -1.507 local terms energy: -206.347458 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -41.327 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: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -646.242895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.242895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.242895 (E_RNA) where: Base-Base interactions energy: -434.750 where: short stacking energy: -189.376 Base-Backbone interact. energy: -0.366 local terms energy: -211.127206 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -45.896 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: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -539.982917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.982917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.982917 (E_RNA) where: Base-Base interactions energy: -337.196 where: short stacking energy: -155.114 Base-Backbone interact. energy: 2.392 local terms energy: -205.178716 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -47.087 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -37.637 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: 17 Temperature: 1.150000 Total energy: -487.942727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.942727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.942727 (E_RNA) where: Base-Base interactions energy: -288.041 where: short stacking energy: -157.180 Base-Backbone interact. energy: -0.762 local terms energy: -199.140402 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -40.975 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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -492.540830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.540830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.540830 (E_RNA) where: Base-Base interactions energy: -328.502 where: short stacking energy: -133.595 Base-Backbone interact. energy: 4.679 local terms energy: -168.717485 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -19.515 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: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -329.148185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.148185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.148185 (E_RNA) where: Base-Base interactions energy: -164.463 where: short stacking energy: -68.828 Base-Backbone interact. energy: 0.126 local terms energy: -164.812125 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -2.235 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: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -262.834108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.834108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.834108 (E_RNA) where: Base-Base interactions energy: -107.332 where: short stacking energy: -94.708 Base-Backbone interact. energy: -0.831 local terms energy: -154.671218 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -9.291 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: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -218.060281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.060281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.060281 (E_RNA) where: Base-Base interactions energy: -89.142 where: short stacking energy: -75.393 Base-Backbone interact. energy: -1.923 local terms energy: -126.995830 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: 3.894 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: 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: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -738.462751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.462751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.462751 (E_RNA) where: Base-Base interactions energy: -481.378 where: short stacking energy: -232.975 Base-Backbone interact. energy: -1.062 local terms energy: -256.022307 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -59.167 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: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -695.838853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.838853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.838853 (E_RNA) where: Base-Base interactions energy: -459.087 where: short stacking energy: -215.032 Base-Backbone interact. energy: -0.552 local terms energy: -236.199787 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -56.144 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: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -630.620205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.620205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.620205 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -194.632 Base-Backbone interact. energy: 1.035 local terms energy: -200.471802 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -46.848 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: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -540.738403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.738403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.738403 (E_RNA) where: Base-Base interactions energy: -352.500 where: short stacking energy: -157.174 Base-Backbone interact. energy: -1.939 local terms energy: -186.299681 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -25.164 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: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -493.732718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.732718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.732718 (E_RNA) where: Base-Base interactions energy: -303.847 where: short stacking energy: -133.655 Base-Backbone interact. energy: 0.642 local terms energy: -190.527474 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -21.272 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: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -487.938508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.938508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.938508 (E_RNA) where: Base-Base interactions energy: -306.838 where: short stacking energy: -146.247 Base-Backbone interact. energy: -1.393 local terms energy: -179.707234 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -25.108 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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -310.667244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.667244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.667244 (E_RNA) where: Base-Base interactions energy: -149.864 where: short stacking energy: -79.253 Base-Backbone interact. energy: 2.563 local terms energy: -163.365760 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: 0.262 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: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -241.995343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.995343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.995343 (E_RNA) where: Base-Base interactions energy: -91.895 where: short stacking energy: -74.583 Base-Backbone interact. energy: -0.350 local terms energy: -149.749834 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -11.587 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: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -216.706198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.706198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.706198 (E_RNA) where: Base-Base interactions energy: -68.505 where: short stacking energy: -58.942 Base-Backbone interact. energy: -0.857 local terms energy: -147.344667 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: 4.305 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: 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: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -735.017201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.017201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.017201 (E_RNA) where: Base-Base interactions energy: -493.297 where: short stacking energy: -229.298 Base-Backbone interact. energy: 1.669 local terms energy: -243.389039 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -52.984 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -66.402 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: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -718.688696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.688696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.688696 (E_RNA) where: Base-Base interactions energy: -501.254 where: short stacking energy: -218.899 Base-Backbone interact. energy: -1.830 local terms energy: -215.604201 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -57.550 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: 19 Temperature: 1.050000 Total energy: -612.363352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.363352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.363352 (E_RNA) where: Base-Base interactions energy: -396.360 where: short stacking energy: -176.378 Base-Backbone interact. energy: -0.574 local terms energy: -215.429768 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -41.796 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: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -545.221591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.221591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.221591 (E_RNA) where: Base-Base interactions energy: -355.392 where: short stacking energy: -144.649 Base-Backbone interact. energy: -1.740 local terms energy: -188.089702 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -24.952 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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -500.212593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.212593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.212593 (E_RNA) where: Base-Base interactions energy: -308.973 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.817 local terms energy: -190.422429 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -36.953 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: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -425.566643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.566643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.566643 (E_RNA) where: Base-Base interactions energy: -258.017 where: short stacking energy: -131.205 Base-Backbone interact. energy: -1.362 local terms energy: -166.188261 where: bonds (distance) C4'-P energy: -41.137 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -27.494 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: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -313.769593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.769593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.769593 (E_RNA) where: Base-Base interactions energy: -154.829 where: short stacking energy: -95.396 Base-Backbone interact. energy: -0.755 local terms energy: -158.185585 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -10.163 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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -224.302238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.302238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.302238 (E_RNA) where: Base-Base interactions energy: -96.529 where: short stacking energy: -83.448 Base-Backbone interact. energy: 0.069 local terms energy: -127.841866 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -1.739 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: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -210.980004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.980004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.980004 (E_RNA) where: Base-Base interactions energy: -72.694 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.376 local terms energy: -137.910284 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: 5.648 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: 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: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -738.435724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.435724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.435724 (E_RNA) where: Base-Base interactions energy: -511.525 where: short stacking energy: -202.702 Base-Backbone interact. energy: -2.964 local terms energy: -223.946963 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -54.284 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: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -708.304296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.304296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.304296 (E_RNA) where: Base-Base interactions energy: -465.205 where: short stacking energy: -203.310 Base-Backbone interact. energy: -0.523 local terms energy: -242.576556 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -57.370 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: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -632.617655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.617655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.617655 (E_RNA) where: Base-Base interactions energy: -417.914 where: short stacking energy: -175.583 Base-Backbone interact. energy: 0.064 local terms energy: -214.767625 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -44.045 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: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -577.927971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.927971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.927971 (E_RNA) where: Base-Base interactions energy: -387.518 where: short stacking energy: -153.088 Base-Backbone interact. energy: -1.306 local terms energy: -189.104206 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -29.164 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: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -524.119968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.119968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.119968 (E_RNA) where: Base-Base interactions energy: -362.250 where: short stacking energy: -162.828 Base-Backbone interact. energy: -1.269 local terms energy: -160.600441 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -25.452 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: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -352.754962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.754962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.754962 (E_RNA) where: Base-Base interactions energy: -184.848 where: short stacking energy: -84.835 Base-Backbone interact. energy: -0.012 local terms energy: -167.894833 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -8.545 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: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -408.020235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.020235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.020235 (E_RNA) where: Base-Base interactions energy: -240.216 where: short stacking energy: -139.891 Base-Backbone interact. energy: 7.873 local terms energy: -175.677358 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -35.362 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: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -266.582759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.582759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.582759 (E_RNA) where: Base-Base interactions energy: -110.877 where: short stacking energy: -87.106 Base-Backbone interact. energy: -1.946 local terms energy: -153.759289 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -0.633 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: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -220.961890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.961890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.961890 (E_RNA) where: Base-Base interactions energy: -75.840 where: short stacking energy: -70.412 Base-Backbone interact. energy: -0.506 local terms energy: -144.616495 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: 0.144 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: 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: -767.519605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.519605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.519605 (E_RNA) where: Base-Base interactions energy: -525.147 where: short stacking energy: -231.650 Base-Backbone interact. energy: -1.996 local terms energy: -240.376051 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -50.263 flat angles P-C4'-P energy: -32.907 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: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -732.059015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.059015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.059015 (E_RNA) where: Base-Base interactions energy: -488.408 where: short stacking energy: -219.708 Base-Backbone interact. energy: -0.712 local terms energy: -242.939486 where: bonds (distance) C4'-P energy: -54.862 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -64.061 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: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -593.886588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.886588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.886588 (E_RNA) where: Base-Base interactions energy: -386.481 where: short stacking energy: -154.875 Base-Backbone interact. energy: -0.974 local terms energy: -206.432227 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -39.903 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: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -561.371957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.371957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.371957 (E_RNA) where: Base-Base interactions energy: -356.190 where: short stacking energy: -156.106 Base-Backbone interact. energy: -1.266 local terms energy: -203.915987 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -45.910 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -33.214 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: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -515.426115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.426115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.426115 (E_RNA) where: Base-Base interactions energy: -338.260 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.244 local terms energy: -176.922267 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -25.703 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: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -393.252988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.252988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.252988 (E_RNA) where: Base-Base interactions energy: -227.686 where: short stacking energy: -109.378 Base-Backbone interact. energy: -0.533 local terms energy: -165.033676 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -4.468 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: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -364.306968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.306968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.306968 (E_RNA) where: Base-Base interactions energy: -209.829 where: short stacking energy: -117.005 Base-Backbone interact. energy: 0.951 local terms energy: -155.428942 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -13.961 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: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -264.291654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.291654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.291654 (E_RNA) where: Base-Base interactions energy: -112.712 where: short stacking energy: -83.587 Base-Backbone interact. energy: 1.645 local terms energy: -153.224293 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -9.503 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: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -210.647855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.647855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.647855 (E_RNA) where: Base-Base interactions energy: -82.729 where: short stacking energy: -73.261 Base-Backbone interact. energy: 2.928 local terms energy: -130.847020 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -1.556 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: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -808.015031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.015031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.015031 (E_RNA) where: Base-Base interactions energy: -552.735 where: short stacking energy: -244.223 Base-Backbone interact. energy: 0.537 local terms energy: -255.816712 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -59.645 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: 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: -752.122710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.122710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.122710 (E_RNA) where: Base-Base interactions energy: -506.885 where: short stacking energy: -232.389 Base-Backbone interact. energy: -1.094 local terms energy: -244.144258 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -63.956 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: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -591.026582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.026582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.026582 (E_RNA) where: Base-Base interactions energy: -377.547 where: short stacking energy: -178.145 Base-Backbone interact. energy: -2.171 local terms energy: -211.308516 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -51.137 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: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -548.740405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.740405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.740405 (E_RNA) where: Base-Base interactions energy: -360.779 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.942 local terms energy: -187.018975 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -32.340 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: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -492.225437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.225437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.225437 (E_RNA) where: Base-Base interactions energy: -300.426 where: short stacking energy: -131.289 Base-Backbone interact. energy: -0.905 local terms energy: -190.894893 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -27.356 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: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -444.673981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.673981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.673981 (E_RNA) where: Base-Base interactions energy: -264.872 where: short stacking energy: -130.887 Base-Backbone interact. energy: -0.349 local terms energy: -179.453124 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -22.324 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: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -366.167988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.167988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.167988 (E_RNA) where: Base-Base interactions energy: -194.928 where: short stacking energy: -118.283 Base-Backbone interact. energy: 1.340 local terms energy: -172.580189 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -16.074 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: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -246.255550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.255550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.255550 (E_RNA) where: Base-Base interactions energy: -116.520 where: short stacking energy: -77.300 Base-Backbone interact. energy: -0.383 local terms energy: -129.352763 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: 12.582 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: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -234.960942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.960942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.960942 (E_RNA) where: Base-Base interactions energy: -85.385 where: short stacking energy: -68.038 Base-Backbone interact. energy: -0.076 local terms energy: -149.499791 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: 0.198 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: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -811.657431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.657431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.657431 (E_RNA) where: Base-Base interactions energy: -548.429 where: short stacking energy: -250.031 Base-Backbone interact. energy: -1.682 local terms energy: -261.546541 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -66.876 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: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -757.680885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.680885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.680885 (E_RNA) where: Base-Base interactions energy: -513.401 where: short stacking energy: -229.401 Base-Backbone interact. energy: -0.472 local terms energy: -243.808420 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -32.873 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: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -700.644190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.644190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.644190 (E_RNA) where: Base-Base interactions energy: -463.578 where: short stacking energy: -219.858 Base-Backbone interact. energy: 0.199 local terms energy: -237.264856 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -60.855 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: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -606.427075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.427075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.427075 (E_RNA) where: Base-Base interactions energy: -396.657 where: short stacking energy: -177.329 Base-Backbone interact. energy: -3.142 local terms energy: -206.627697 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -35.879 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: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -535.727956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.727956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.727956 (E_RNA) where: Base-Base interactions energy: -339.170 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.336 local terms energy: -196.222044 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -30.152 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: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -522.749287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.749287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.749287 (E_RNA) where: Base-Base interactions energy: -336.509 where: short stacking energy: -181.860 Base-Backbone interact. energy: -1.542 local terms energy: -184.699087 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -34.843 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -38.063 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: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -481.455800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.455800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.455800 (E_RNA) where: Base-Base interactions energy: -292.143 where: short stacking energy: -151.396 Base-Backbone interact. energy: -1.091 local terms energy: -188.221265 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -32.849 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: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -396.705253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.705253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.705253 (E_RNA) where: Base-Base interactions energy: -213.888 where: short stacking energy: -126.050 Base-Backbone interact. energy: 0.950 local terms energy: -183.767291 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -21.800 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: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -234.341337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.341337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.341337 (E_RNA) where: Base-Base interactions energy: -93.595 where: short stacking energy: -88.809 Base-Backbone interact. energy: -0.528 local terms energy: -140.218380 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -5.469 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: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -224.248470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.248470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.248470 (E_RNA) where: Base-Base interactions energy: -80.458 where: short stacking energy: -69.568 Base-Backbone interact. energy: -0.553 local terms energy: -143.237871 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: 4.245 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: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -809.199198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.199198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.199198 (E_RNA) where: Base-Base interactions energy: -558.143 where: short stacking energy: -243.721 Base-Backbone interact. energy: -2.075 local terms energy: -248.981256 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -62.624 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: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -793.280994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.280994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.280994 (E_RNA) where: Base-Base interactions energy: -547.876 where: short stacking energy: -226.682 Base-Backbone interact. energy: -0.413 local terms energy: -244.991268 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -63.084 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: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -700.209724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.209724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.209724 (E_RNA) where: Base-Base interactions energy: -463.747 where: short stacking energy: -224.507 Base-Backbone interact. energy: 3.576 local terms energy: -240.038996 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -50.544 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -59.448 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: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -612.323097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.323097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.323097 (E_RNA) where: Base-Base interactions energy: -409.119 where: short stacking energy: -196.892 Base-Backbone interact. energy: -1.026 local terms energy: -202.178343 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -42.536 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: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -553.177853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.177853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.177853 (E_RNA) where: Base-Base interactions energy: -345.819 where: short stacking energy: -167.540 Base-Backbone interact. energy: -1.883 local terms energy: -205.475779 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -37.470 tors. eta vs tors. theta energy: -34.087 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: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -532.187599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.187599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.187599 (E_RNA) where: Base-Base interactions energy: -347.365 where: short stacking energy: -159.420 Base-Backbone interact. energy: -1.710 local terms energy: -183.112335 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -41.648 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: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -495.222100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.222100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.222100 (E_RNA) where: Base-Base interactions energy: -317.688 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.550 local terms energy: -176.984090 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -27.834 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: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -373.133880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.133880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.133880 (E_RNA) where: Base-Base interactions energy: -201.011 where: short stacking energy: -118.402 Base-Backbone interact. energy: -2.264 local terms energy: -169.858134 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -24.291 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: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -249.494565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.494565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.494565 (E_RNA) where: Base-Base interactions energy: -92.251 where: short stacking energy: -56.578 Base-Backbone interact. energy: -0.660 local terms energy: -156.583227 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: 5.380 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: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -202.208717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.208717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.208717 (E_RNA) where: Base-Base interactions energy: -75.899 where: short stacking energy: -61.142 Base-Backbone interact. energy: -0.242 local terms energy: -126.067348 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: 5.096 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: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -805.836875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.836875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.836875 (E_RNA) where: Base-Base interactions energy: -551.436 where: short stacking energy: -241.047 Base-Backbone interact. energy: -1.212 local terms energy: -253.189422 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -44.041 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: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -782.445925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.445925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.445925 (E_RNA) where: Base-Base interactions energy: -522.454 where: short stacking energy: -229.072 Base-Backbone interact. energy: -1.644 local terms energy: -258.348192 where: bonds (distance) C4'-P energy: -45.862 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -69.469 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -684.950177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.950177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.950177 (E_RNA) where: Base-Base interactions energy: -449.680 where: short stacking energy: -198.638 Base-Backbone interact. energy: -1.542 local terms energy: -233.728075 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -49.488 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: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -619.417098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.417098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.417098 (E_RNA) where: Base-Base interactions energy: -399.303 where: short stacking energy: -197.552 Base-Backbone interact. energy: -2.610 local terms energy: -217.503782 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -47.631 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: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -602.517656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.517656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.517656 (E_RNA) where: Base-Base interactions energy: -381.434 where: short stacking energy: -162.282 Base-Backbone interact. energy: -2.188 local terms energy: -218.895174 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -36.393 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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -486.349113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.349113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.349113 (E_RNA) where: Base-Base interactions energy: -304.451 where: short stacking energy: -150.203 Base-Backbone interact. energy: -1.719 local terms energy: -180.179281 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -27.119 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: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -502.916179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.916179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.916179 (E_RNA) where: Base-Base interactions energy: -307.425 where: short stacking energy: -155.503 Base-Backbone interact. energy: -0.841 local terms energy: -194.650652 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -34.424 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: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -393.809599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.809599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.809599 (E_RNA) where: Base-Base interactions energy: -217.377 where: short stacking energy: -114.512 Base-Backbone interact. energy: 0.177 local terms energy: -176.609128 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -22.849 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: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -252.070911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.070911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.070911 (E_RNA) where: Base-Base interactions energy: -128.900 where: short stacking energy: -83.258 Base-Backbone interact. energy: -1.213 local terms energy: -121.957785 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -15.927 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: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -234.872141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.872141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.872141 (E_RNA) where: Base-Base interactions energy: -96.520 where: short stacking energy: -62.809 Base-Backbone interact. energy: -0.677 local terms energy: -137.675116 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: 0.660 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: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -811.556715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.556715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.556715 (E_RNA) where: Base-Base interactions energy: -570.919 where: short stacking energy: -241.847 Base-Backbone interact. energy: -0.110 local terms energy: -240.527596 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -73.115 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: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -794.262198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.262198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.262198 (E_RNA) where: Base-Base interactions energy: -560.498 where: short stacking energy: -248.104 Base-Backbone interact. energy: 2.464 local terms energy: -236.227854 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -34.434 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: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -659.720422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.720422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.720422 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -196.405 Base-Backbone interact. energy: -0.915 local terms energy: -235.380071 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -55.182 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: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -612.548020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.548020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.548020 (E_RNA) where: Base-Base interactions energy: -411.182 where: short stacking energy: -192.242 Base-Backbone interact. energy: -2.199 local terms energy: -199.166833 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -41.684 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: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -591.581807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.581807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.581807 (E_RNA) where: Base-Base interactions energy: -387.102 where: short stacking energy: -182.753 Base-Backbone interact. energy: -0.328 local terms energy: -204.151353 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -43.195 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: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -438.095748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.095748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.095748 (E_RNA) where: Base-Base interactions energy: -255.417 where: short stacking energy: -143.582 Base-Backbone interact. energy: -0.200 local terms energy: -182.478547 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -38.093 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: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -504.515569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.515569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.515569 (E_RNA) where: Base-Base interactions energy: -313.476 where: short stacking energy: -141.321 Base-Backbone interact. energy: -0.136 local terms energy: -190.903724 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -38.642 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: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -391.095974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.095974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.095974 (E_RNA) where: Base-Base interactions energy: -216.066 where: short stacking energy: -113.216 Base-Backbone interact. energy: -0.806 local terms energy: -174.223618 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -17.446 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: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -328.949548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.949548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.949548 (E_RNA) where: Base-Base interactions energy: -158.941 where: short stacking energy: -96.036 Base-Backbone interact. energy: -0.530 local terms energy: -169.478617 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -8.740 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: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -221.376352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.376352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.376352 (E_RNA) where: Base-Base interactions energy: -105.523 where: short stacking energy: -76.267 Base-Backbone interact. energy: -0.992 local terms energy: -114.861540 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -7.747 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: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -819.639305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.639305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.639305 (E_RNA) where: Base-Base interactions energy: -554.015 where: short stacking energy: -249.671 Base-Backbone interact. energy: -1.290 local terms energy: -264.334226 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -68.802 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: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -794.559263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.559263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.559263 (E_RNA) where: Base-Base interactions energy: -546.660 where: short stacking energy: -233.376 Base-Backbone interact. energy: 0.035 local terms energy: -247.934840 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -34.153 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -676.619983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.619983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.619983 (E_RNA) where: Base-Base interactions energy: -446.135 where: short stacking energy: -208.718 Base-Backbone interact. energy: 1.510 local terms energy: -231.994741 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -53.406 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: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -561.423382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.423382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.423382 (E_RNA) where: Base-Base interactions energy: -367.053 where: short stacking energy: -159.990 Base-Backbone interact. energy: 0.358 local terms energy: -194.728758 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -33.632 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: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -598.050918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.050918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.050918 (E_RNA) where: Base-Base interactions energy: -377.178 where: short stacking energy: -168.546 Base-Backbone interact. energy: -3.115 local terms energy: -217.757714 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -55.319 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -37.874 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: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -528.856264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.856264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.856264 (E_RNA) where: Base-Base interactions energy: -342.198 where: short stacking energy: -160.881 Base-Backbone interact. energy: -1.106 local terms energy: -185.551993 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -31.948 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: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -431.129440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.129440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.129440 (E_RNA) where: Base-Base interactions energy: -270.949 where: short stacking energy: -131.838 Base-Backbone interact. energy: -4.171 local terms energy: -156.008924 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -17.548 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: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -444.492148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.492148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.492148 (E_RNA) where: Base-Base interactions energy: -259.515 where: short stacking energy: -118.480 Base-Backbone interact. energy: -0.387 local terms energy: -184.590485 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -23.342 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: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -310.877209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.877209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.877209 (E_RNA) where: Base-Base interactions energy: -168.481 where: short stacking energy: -90.129 Base-Backbone interact. energy: 2.812 local terms energy: -145.207800 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -4.167 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: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -220.301726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.301726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.301726 (E_RNA) where: Base-Base interactions energy: -80.807 where: short stacking energy: -74.447 Base-Backbone interact. energy: -1.081 local terms energy: -138.414111 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -1.331 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: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -827.260312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.260312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.260312 (E_RNA) where: Base-Base interactions energy: -584.419 where: short stacking energy: -250.784 Base-Backbone interact. energy: -0.481 local terms energy: -242.360235 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -76.374 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: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -778.374228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.374228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.374228 (E_RNA) where: Base-Base interactions energy: -526.348 where: short stacking energy: -220.893 Base-Backbone interact. energy: -2.112 local terms energy: -249.913950 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -65.461 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: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -654.932298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.932298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.932298 (E_RNA) where: Base-Base interactions energy: -432.621 where: short stacking energy: -193.791 Base-Backbone interact. energy: -0.095 local terms energy: -222.217037 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -45.966 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: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -574.950232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.950232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.950232 (E_RNA) where: Base-Base interactions energy: -385.274 where: short stacking energy: -178.044 Base-Backbone interact. energy: -1.127 local terms energy: -188.549271 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -31.739 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: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -566.836810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.836810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.836810 (E_RNA) where: Base-Base interactions energy: -362.913 where: short stacking energy: -168.045 Base-Backbone interact. energy: -1.177 local terms energy: -202.746851 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -44.778 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: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -531.987296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.987296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.987296 (E_RNA) where: Base-Base interactions energy: -328.655 where: short stacking energy: -158.992 Base-Backbone interact. energy: 0.287 local terms energy: -203.620241 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -37.209 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: 28 Temperature: 1.200000 Total energy: -472.389736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.389736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.389736 (E_RNA) where: Base-Base interactions energy: -272.437 where: short stacking energy: -138.191 Base-Backbone interact. energy: 1.036 local terms energy: -200.988664 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -26.741 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: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -376.392576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.392576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.392576 (E_RNA) where: Base-Base interactions energy: -216.720 where: short stacking energy: -108.872 Base-Backbone interact. energy: -0.849 local terms energy: -158.824196 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -17.377 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: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -259.135679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.135679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.135679 (E_RNA) where: Base-Base interactions energy: -118.032 where: short stacking energy: -76.815 Base-Backbone interact. energy: -0.724 local terms energy: -140.379749 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: 3.747 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: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -322.200226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.200226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.200226 (E_RNA) where: Base-Base interactions energy: -164.668 where: short stacking energy: -95.147 Base-Backbone interact. energy: -0.490 local terms energy: -157.042802 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: 0.953 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: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -826.937501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.937501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.937501 (E_RNA) where: Base-Base interactions energy: -576.898 where: short stacking energy: -226.126 Base-Backbone interact. energy: -1.903 local terms energy: -248.135723 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -70.110 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: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -779.495135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.495135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.495135 (E_RNA) where: Base-Base interactions energy: -541.089 where: short stacking energy: -232.260 Base-Backbone interact. energy: -0.117 local terms energy: -238.289872 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -58.299 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: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -660.456031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.456031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.456031 (E_RNA) where: Base-Base interactions energy: -434.663 where: short stacking energy: -204.047 Base-Backbone interact. energy: -0.605 local terms energy: -225.188550 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -59.199 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: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -580.057181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.057181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.057181 (E_RNA) where: Base-Base interactions energy: -387.875 where: short stacking energy: -163.526 Base-Backbone interact. energy: 0.072 local terms energy: -192.254335 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -54.130 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -31.965 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: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -576.433536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.433536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.433536 (E_RNA) where: Base-Base interactions energy: -383.418 where: short stacking energy: -194.588 Base-Backbone interact. energy: 2.395 local terms energy: -195.410724 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -44.606 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: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -504.607343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.607343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.607343 (E_RNA) where: Base-Base interactions energy: -319.764 where: short stacking energy: -162.406 Base-Backbone interact. energy: 0.583 local terms energy: -185.426497 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -26.319 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: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -483.767924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.767924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.767924 (E_RNA) where: Base-Base interactions energy: -282.857 where: short stacking energy: -143.437 Base-Backbone interact. energy: -0.464 local terms energy: -200.447044 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -34.871 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: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -382.579943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.579943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.579943 (E_RNA) where: Base-Base interactions energy: -214.665 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.124 local terms energy: -167.790749 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -21.290 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: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -278.724314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.724314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.724314 (E_RNA) where: Base-Base interactions energy: -124.157 where: short stacking energy: -93.781 Base-Backbone interact. energy: -1.657 local terms energy: -152.910764 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -6.476 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: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -320.090111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.090111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.090111 (E_RNA) where: Base-Base interactions energy: -186.201 where: short stacking energy: -103.857 Base-Backbone interact. energy: -0.146 local terms energy: -133.742460 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -10.151 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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -834.174170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.174170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.174170 (E_RNA) where: Base-Base interactions energy: -577.501 where: short stacking energy: -252.367 Base-Backbone interact. energy: -1.325 local terms energy: -255.347670 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -71.223 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: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -810.030686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.030686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.030686 (E_RNA) where: Base-Base interactions energy: -579.999 where: short stacking energy: -243.062 Base-Backbone interact. energy: -0.902 local terms energy: -229.129615 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -62.052 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: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -696.593609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.593609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.593609 (E_RNA) where: Base-Base interactions energy: -454.236 where: short stacking energy: -201.471 Base-Backbone interact. energy: -2.418 local terms energy: -239.938971 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -57.494 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: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -567.832842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.832842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.832842 (E_RNA) where: Base-Base interactions energy: -370.868 where: short stacking energy: -166.732 Base-Backbone interact. energy: -1.373 local terms energy: -195.591474 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -37.156 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: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -566.550713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.550713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.550713 (E_RNA) where: Base-Base interactions energy: -361.542 where: short stacking energy: -170.561 Base-Backbone interact. energy: -1.533 local terms energy: -203.475903 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -43.787 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: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -499.672226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.672226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.672226 (E_RNA) where: Base-Base interactions energy: -319.249 where: short stacking energy: -148.816 Base-Backbone interact. energy: -1.996 local terms energy: -178.426957 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -13.036 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: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -460.784927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.784927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.784927 (E_RNA) where: Base-Base interactions energy: -292.339 where: short stacking energy: -152.703 Base-Backbone interact. energy: -2.579 local terms energy: -165.867022 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -2.904 tors. eta vs tors. theta energy: -34.700 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: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -374.736023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.736023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.736023 (E_RNA) where: Base-Base interactions energy: -206.071 where: short stacking energy: -99.579 Base-Backbone interact. energy: -0.824 local terms energy: -167.840754 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -13.306 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: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -320.254404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.254404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.254404 (E_RNA) where: Base-Base interactions energy: -170.321 where: short stacking energy: -114.334 Base-Backbone interact. energy: -0.944 local terms energy: -148.989553 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -8.620 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: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -223.712264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.712264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.712264 (E_RNA) where: Base-Base interactions energy: -100.620 where: short stacking energy: -65.096 Base-Backbone interact. energy: -0.135 local terms energy: -122.956850 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -0.427 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: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -840.329270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.329270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.329270 (E_RNA) where: Base-Base interactions energy: -583.403 where: short stacking energy: -248.795 Base-Backbone interact. energy: -2.106 local terms energy: -254.820151 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -72.070 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: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -800.852581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.852581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.852581 (E_RNA) where: Base-Base interactions energy: -550.960 where: short stacking energy: -219.387 Base-Backbone interact. energy: -3.000 local terms energy: -246.893404 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -58.517 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: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -716.715183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.715183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.715183 (E_RNA) where: Base-Base interactions energy: -474.892 where: short stacking energy: -221.556 Base-Backbone interact. energy: -0.457 local terms energy: -241.366018 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -56.328 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: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -587.729860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.729860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.729860 (E_RNA) where: Base-Base interactions energy: -375.128 where: short stacking energy: -184.316 Base-Backbone interact. energy: -0.610 local terms energy: -211.992092 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -40.050 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: 31 Temperature: 1.100000 Total energy: -508.905425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.905425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.905425 (E_RNA) where: Base-Base interactions energy: -313.152 where: short stacking energy: -149.627 Base-Backbone interact. energy: 0.080 local terms energy: -195.833675 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -32.394 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: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -529.014836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.014836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.014836 (E_RNA) where: Base-Base interactions energy: -317.841 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.967 local terms energy: -210.207025 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -39.571 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: 31 Temperature: 1.200000 Total energy: -483.781792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.781792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.781792 (E_RNA) where: Base-Base interactions energy: -319.665 where: short stacking energy: -146.221 Base-Backbone interact. energy: -1.561 local terms energy: -162.555633 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -24.025 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: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -392.917593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.917593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.917593 (E_RNA) where: Base-Base interactions energy: -216.229 where: short stacking energy: -114.637 Base-Backbone interact. energy: -1.190 local terms energy: -175.498309 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -15.552 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: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -292.310654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.310654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.310654 (E_RNA) where: Base-Base interactions energy: -133.678 where: short stacking energy: -75.936 Base-Backbone interact. energy: -1.335 local terms energy: -157.297626 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: 3.600 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: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -221.689872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.689872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.689872 (E_RNA) where: Base-Base interactions energy: -78.624 where: short stacking energy: -62.463 Base-Backbone interact. energy: -1.403 local terms energy: -141.662342 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: 5.545 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: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -838.515532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.515532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.515532 (E_RNA) where: Base-Base interactions energy: -603.487 where: short stacking energy: -237.899 Base-Backbone interact. energy: 1.496 local terms energy: -236.525048 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -68.929 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: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -801.704963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.704963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.704963 (E_RNA) where: Base-Base interactions energy: -557.716 where: short stacking energy: -214.613 Base-Backbone interact. energy: 1.165 local terms energy: -245.153931 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -61.126 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: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -685.605934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.605934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.605934 (E_RNA) where: Base-Base interactions energy: -471.035 where: short stacking energy: -199.973 Base-Backbone interact. energy: -0.947 local terms energy: -213.624466 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -53.719 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: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -591.235861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.235861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.235861 (E_RNA) where: Base-Base interactions energy: -387.143 where: short stacking energy: -189.476 Base-Backbone interact. energy: -1.681 local terms energy: -202.411823 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -44.101 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: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -531.551679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.551679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.551679 (E_RNA) where: Base-Base interactions energy: -339.927 where: short stacking energy: -170.112 Base-Backbone interact. energy: -2.401 local terms energy: -189.223019 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -47.082 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -49.484 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: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -520.106216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.106216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.106216 (E_RNA) where: Base-Base interactions energy: -324.481 where: short stacking energy: -142.374 Base-Backbone interact. energy: -1.695 local terms energy: -193.930292 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -36.587 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: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -416.216171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.216171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.216171 (E_RNA) where: Base-Base interactions energy: -235.776 where: short stacking energy: -128.248 Base-Backbone interact. energy: -0.200 local terms energy: -180.240440 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -19.503 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: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -450.784227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.784227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.784227 (E_RNA) where: Base-Base interactions energy: -276.791 where: short stacking energy: -127.919 Base-Backbone interact. energy: -2.055 local terms energy: -171.938245 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -21.088 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: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -309.053965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.053965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.053965 (E_RNA) where: Base-Base interactions energy: -141.797 where: short stacking energy: -84.674 Base-Backbone interact. energy: -1.556 local terms energy: -165.701264 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -8.118 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: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -264.463667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.463667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.463667 (E_RNA) where: Base-Base interactions energy: -133.266 where: short stacking energy: -83.348 Base-Backbone interact. energy: 0.309 local terms energy: -131.507150 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -5.379 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: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -840.808321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.808321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.808321 (E_RNA) where: Base-Base interactions energy: -589.527 where: short stacking energy: -248.194 Base-Backbone interact. energy: -1.090 local terms energy: -250.191065 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -35.706 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: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -812.788186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.788186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.788186 (E_RNA) where: Base-Base interactions energy: -566.148 where: short stacking energy: -218.847 Base-Backbone interact. energy: -2.549 local terms energy: -244.091146 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -58.265 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: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -706.591588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.591588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.591588 (E_RNA) where: Base-Base interactions energy: -461.736 where: short stacking energy: -204.500 Base-Backbone interact. energy: -2.817 local terms energy: -242.038507 where: bonds (distance) C4'-P energy: -57.491 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -58.691 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: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -593.756899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.756899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.756899 (E_RNA) where: Base-Base interactions energy: -395.062 where: short stacking energy: -188.323 Base-Backbone interact. energy: -1.833 local terms energy: -196.861902 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -43.920 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: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -537.649137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.649137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.649137 (E_RNA) where: Base-Base interactions energy: -338.420 where: short stacking energy: -175.097 Base-Backbone interact. energy: -0.806 local terms energy: -198.423969 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -40.648 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: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -456.856601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.856601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.856601 (E_RNA) where: Base-Base interactions energy: -270.432 where: short stacking energy: -142.201 Base-Backbone interact. energy: -0.244 local terms energy: -186.180152 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -35.345 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: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -450.234759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.234759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.234759 (E_RNA) where: Base-Base interactions energy: -304.830 where: short stacking energy: -119.282 Base-Backbone interact. energy: -1.691 local terms energy: -143.713849 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -9.542 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: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -493.291731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.291731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.291731 (E_RNA) where: Base-Base interactions energy: -306.570 where: short stacking energy: -130.174 Base-Backbone interact. energy: 3.438 local terms energy: -190.159705 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -24.533 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: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -315.918233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.918233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.918233 (E_RNA) where: Base-Base interactions energy: -151.365 where: short stacking energy: -92.883 Base-Backbone interact. energy: -1.791 local terms energy: -162.761784 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -6.909 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: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -310.985963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.985963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.985963 (E_RNA) where: Base-Base interactions energy: -166.742 where: short stacking energy: -83.119 Base-Backbone interact. energy: -0.346 local terms energy: -143.898301 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -6.475 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: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -839.356279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.356279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.356279 (E_RNA) where: Base-Base interactions energy: -581.346 where: short stacking energy: -245.018 Base-Backbone interact. energy: -1.266 local terms energy: -256.744528 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -58.285 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -67.565 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: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -809.430917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.430917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.430917 (E_RNA) where: Base-Base interactions energy: -573.160 where: short stacking energy: -242.625 Base-Backbone interact. energy: -2.471 local terms energy: -233.800371 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -51.678 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -57.713 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: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -724.920898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.920898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.920898 (E_RNA) where: Base-Base interactions energy: -482.541 where: short stacking energy: -203.026 Base-Backbone interact. energy: -2.497 local terms energy: -239.883225 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -58.836 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -56.723 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: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -595.655077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.655077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.655077 (E_RNA) where: Base-Base interactions energy: -384.941 where: short stacking energy: -172.475 Base-Backbone interact. energy: -1.531 local terms energy: -209.182571 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -36.948 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: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -572.668328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.668328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.668328 (E_RNA) where: Base-Base interactions energy: -356.408 where: short stacking energy: -177.350 Base-Backbone interact. energy: -1.953 local terms energy: -214.307211 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -42.227 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: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -456.813248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.813248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.813248 (E_RNA) where: Base-Base interactions energy: -279.056 where: short stacking energy: -146.418 Base-Backbone interact. energy: 2.692 local terms energy: -180.449301 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -25.899 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: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -561.547021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.547021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.547021 (E_RNA) where: Base-Base interactions energy: -356.373 where: short stacking energy: -177.728 Base-Backbone interact. energy: -1.515 local terms energy: -203.659074 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -46.698 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: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -412.351569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.351569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.351569 (E_RNA) where: Base-Base interactions energy: -240.141 where: short stacking energy: -121.571 Base-Backbone interact. energy: -1.120 local terms energy: -171.090679 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -26.733 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: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -298.608697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.608697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.608697 (E_RNA) where: Base-Base interactions energy: -154.579 where: short stacking energy: -91.619 Base-Backbone interact. energy: 2.148 local terms energy: -146.178310 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -1.313 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: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -273.855163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.855163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.855163 (E_RNA) where: Base-Base interactions energy: -136.205 where: short stacking energy: -73.150 Base-Backbone interact. energy: -0.895 local terms energy: -136.754450 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: 1.233 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: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -834.329618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.329618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.329618 (E_RNA) where: Base-Base interactions energy: -573.082 where: short stacking energy: -246.287 Base-Backbone interact. energy: -1.181 local terms energy: -260.066922 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -40.735 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: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -817.560888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.560888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.560888 (E_RNA) where: Base-Base interactions energy: -587.319 where: short stacking energy: -237.259 Base-Backbone interact. energy: 0.672 local terms energy: -230.913979 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -56.003 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: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -718.231889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.231889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.231889 (E_RNA) where: Base-Base interactions energy: -485.390 where: short stacking energy: -221.213 Base-Backbone interact. energy: -1.562 local terms energy: -231.279308 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -55.470 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: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -604.628497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.628497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.628497 (E_RNA) where: Base-Base interactions energy: -402.388 where: short stacking energy: -171.710 Base-Backbone interact. energy: -2.240 local terms energy: -200.000130 where: bonds (distance) C4'-P energy: -38.906 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -39.652 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: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -590.566804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.566804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.566804 (E_RNA) where: Base-Base interactions energy: -376.953 where: short stacking energy: -179.789 Base-Backbone interact. energy: -0.957 local terms energy: -212.656763 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -47.749 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: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -570.609034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.609034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.609034 (E_RNA) where: Base-Base interactions energy: -384.598 where: short stacking energy: -169.040 Base-Backbone interact. energy: 2.166 local terms energy: -188.177917 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -35.935 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: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -422.731724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.731724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.731724 (E_RNA) where: Base-Base interactions energy: -243.995 where: short stacking energy: -127.822 Base-Backbone interact. energy: 1.929 local terms energy: -180.665025 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -20.448 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: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -415.938473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.938473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.938473 (E_RNA) where: Base-Base interactions energy: -225.951 where: short stacking energy: -112.870 Base-Backbone interact. energy: -1.097 local terms energy: -188.890429 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -26.172 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: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -274.653591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.653591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.653591 (E_RNA) where: Base-Base interactions energy: -128.483 where: short stacking energy: -71.172 Base-Backbone interact. energy: -0.147 local terms energy: -146.024368 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -1.986 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: 35 Temperature: 1.350000 Total energy: -263.835217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.835217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.835217 (E_RNA) where: Base-Base interactions energy: -122.867 where: short stacking energy: -87.649 Base-Backbone interact. energy: -1.805 local terms energy: -139.162961 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -9.196 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: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -827.832311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.832311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.832311 (E_RNA) where: Base-Base interactions energy: -581.235 where: short stacking energy: -234.795 Base-Backbone interact. energy: 0.486 local terms energy: -247.083703 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -63.702 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: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -827.216418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.216418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.216418 (E_RNA) where: Base-Base interactions energy: -589.657 where: short stacking energy: -234.208 Base-Backbone interact. energy: -0.728 local terms energy: -236.831686 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -61.190 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: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -710.005428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.005428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.005428 (E_RNA) where: Base-Base interactions energy: -468.593 where: short stacking energy: -207.885 Base-Backbone interact. energy: -3.415 local terms energy: -237.997973 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -64.533 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: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -635.114024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.114024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.114024 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -210.104 Base-Backbone interact. energy: -0.636 local terms energy: -213.198908 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -47.704 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: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -602.059125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.059125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.059125 (E_RNA) where: Base-Base interactions energy: -383.642 where: short stacking energy: -194.035 Base-Backbone interact. energy: 0.477 local terms energy: -218.894615 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -51.005 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: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -548.506367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.506367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.506367 (E_RNA) where: Base-Base interactions energy: -350.495 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.913 local terms energy: -197.099119 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -41.003 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: 36 Temperature: 1.200000 Total energy: -452.049133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.049133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.049133 (E_RNA) where: Base-Base interactions energy: -268.176 where: short stacking energy: -140.180 Base-Backbone interact. energy: 1.075 local terms energy: -184.948690 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -26.996 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: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -414.204599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.204599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.204599 (E_RNA) where: Base-Base interactions energy: -266.063 where: short stacking energy: -134.070 Base-Backbone interact. energy: 1.491 local terms energy: -149.632930 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -20.490 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: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -291.709554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.709554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.709554 (E_RNA) where: Base-Base interactions energy: -138.262 where: short stacking energy: -92.786 Base-Backbone interact. energy: 2.073 local terms energy: -155.520448 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -15.231 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: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -268.378979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.378979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.378979 (E_RNA) where: Base-Base interactions energy: -121.506 where: short stacking energy: -77.230 Base-Backbone interact. energy: -0.930 local terms energy: -145.942928 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: 5.848 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: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -826.075730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.075730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.075730 (E_RNA) where: Base-Base interactions energy: -569.324 where: short stacking energy: -244.737 Base-Backbone interact. energy: -0.281 local terms energy: -256.471339 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -65.722 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: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -811.029215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.029215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.029215 (E_RNA) where: Base-Base interactions energy: -566.231 where: short stacking energy: -231.368 Base-Backbone interact. energy: -0.824 local terms energy: -243.974106 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -59.162 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: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -740.675571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.675571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.675571 (E_RNA) where: Base-Base interactions energy: -507.099 where: short stacking energy: -221.308 Base-Backbone interact. energy: -1.289 local terms energy: -232.287072 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -57.789 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: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -645.252912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.252912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.252912 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -217.183 Base-Backbone interact. energy: -1.423 local terms energy: -218.655168 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -58.429 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: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -592.513661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.513661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.513661 (E_RNA) where: Base-Base interactions energy: -363.754 where: short stacking energy: -167.096 Base-Backbone interact. energy: -1.649 local terms energy: -227.110828 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -46.345 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: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -532.497626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.497626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.497626 (E_RNA) where: Base-Base interactions energy: -323.211 where: short stacking energy: -161.114 Base-Backbone interact. energy: 3.043 local terms energy: -212.329743 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -33.977 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: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -467.370751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.370751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.370751 (E_RNA) where: Base-Base interactions energy: -294.554 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.640 local terms energy: -172.176198 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -17.347 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: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -406.059794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.059794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.059794 (E_RNA) where: Base-Base interactions energy: -238.083 where: short stacking energy: -130.924 Base-Backbone interact. energy: -0.438 local terms energy: -167.538889 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -21.118 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: 37 Temperature: 1.300000 Total energy: -314.517250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.517250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.517250 (E_RNA) where: Base-Base interactions energy: -155.807 where: short stacking energy: -96.313 Base-Backbone interact. energy: 1.382 local terms energy: -160.092136 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -28.747 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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -217.916747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.916747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.916747 (E_RNA) where: Base-Base interactions energy: -103.223 where: short stacking energy: -70.059 Base-Backbone interact. energy: 0.845 local terms energy: -115.538223 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: 8.484 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: 38 Temperature: 0.900000 Total energy: -840.026229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.026229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.026229 (E_RNA) where: Base-Base interactions energy: -580.608 where: short stacking energy: -235.827 Base-Backbone interact. energy: -1.884 local terms energy: -257.534278 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -62.334 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -813.248885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.248885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.248885 (E_RNA) where: Base-Base interactions energy: -561.425 where: short stacking energy: -238.521 Base-Backbone interact. energy: 0.747 local terms energy: -252.570935 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -65.538 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: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -731.234269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.234269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.234269 (E_RNA) where: Base-Base interactions energy: -504.250 where: short stacking energy: -214.711 Base-Backbone interact. energy: -2.311 local terms energy: -224.673461 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -32.799 tors. eta vs tors. theta energy: -56.298 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: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -651.479240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.479240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.479240 (E_RNA) where: Base-Base interactions energy: -439.629 where: short stacking energy: -206.084 Base-Backbone interact. energy: -1.982 local terms energy: -209.868810 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -51.228 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: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -665.984302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.984302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.984302 (E_RNA) where: Base-Base interactions energy: -447.269 where: short stacking energy: -196.300 Base-Backbone interact. energy: -0.350 local terms energy: -218.364660 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -42.665 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: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -549.522726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.522726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.522726 (E_RNA) where: Base-Base interactions energy: -343.247 where: short stacking energy: -159.677 Base-Backbone interact. energy: -1.593 local terms energy: -204.683652 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -34.375 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: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -441.848832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.848832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.848832 (E_RNA) where: Base-Base interactions energy: -243.723 where: short stacking energy: -126.723 Base-Backbone interact. energy: -0.698 local terms energy: -197.427869 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -31.809 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: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -398.395545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.395545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.395545 (E_RNA) where: Base-Base interactions energy: -232.665 where: short stacking energy: -112.555 Base-Backbone interact. energy: 0.532 local terms energy: -166.262813 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -15.043 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: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -276.642225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.642225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.642225 (E_RNA) where: Base-Base interactions energy: -118.112 where: short stacking energy: -78.263 Base-Backbone interact. energy: 0.879 local terms energy: -159.408913 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -13.807 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: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -233.844275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.844275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.844275 (E_RNA) where: Base-Base interactions energy: -95.562 where: short stacking energy: -83.460 Base-Backbone interact. energy: 1.095 local terms energy: -139.377501 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -11.174 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: 39 Temperature: 0.900000 Total energy: -842.649414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.649414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.649414 (E_RNA) where: Base-Base interactions energy: -590.467 where: short stacking energy: -248.796 Base-Backbone interact. energy: -0.827 local terms energy: -251.355182 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -40.016 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: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -799.049341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.049341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.049341 (E_RNA) where: Base-Base interactions energy: -560.399 where: short stacking energy: -241.444 Base-Backbone interact. energy: 0.035 local terms energy: -238.685342 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -42.988 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -65.180 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: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -710.865674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.865674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.865674 (E_RNA) where: Base-Base interactions energy: -476.130 where: short stacking energy: -207.228 Base-Backbone interact. energy: 5.263 local terms energy: -239.998336 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -60.325 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: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -699.858931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.858931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.858931 (E_RNA) where: Base-Base interactions energy: -471.003 where: short stacking energy: -212.244 Base-Backbone interact. energy: -2.841 local terms energy: -226.014921 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -52.258 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: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -604.717089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.717089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.717089 (E_RNA) where: Base-Base interactions energy: -411.897 where: short stacking energy: -177.284 Base-Backbone interact. energy: -0.209 local terms energy: -192.610535 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -43.904 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -567.112827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.112827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.112827 (E_RNA) where: Base-Base interactions energy: -354.143 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.757 local terms energy: -212.213325 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -39.254 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: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -407.880902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.880902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.880902 (E_RNA) where: Base-Base interactions energy: -226.395 where: short stacking energy: -113.673 Base-Backbone interact. energy: -1.417 local terms energy: -180.069013 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.000 (S_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: 39 Temperature: 1.250000 Total energy: -384.284072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.284072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.284072 (E_RNA) where: Base-Base interactions energy: -207.092 where: short stacking energy: -113.716 Base-Backbone interact. energy: 5.127 local terms energy: -182.319051 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -18.323 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: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -304.511075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.511075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.511075 (E_RNA) where: Base-Base interactions energy: -165.337 where: short stacking energy: -116.653 Base-Backbone interact. energy: 0.931 local terms energy: -140.104289 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -19.193 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: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -235.944174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.944174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.944174 (E_RNA) where: Base-Base interactions energy: -102.356 where: short stacking energy: -70.602 Base-Backbone interact. energy: -0.270 local terms energy: -133.318407 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: 3.900 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: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -827.516250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.516250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.516250 (E_RNA) where: Base-Base interactions energy: -581.196 where: short stacking energy: -238.436 Base-Backbone interact. energy: -1.828 local terms energy: -244.492960 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -58.630 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: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -817.550251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.550251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.550251 (E_RNA) where: Base-Base interactions energy: -563.538 where: short stacking energy: -236.020 Base-Backbone interact. energy: -1.029 local terms energy: -252.983164 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -73.021 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: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -714.002255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.002255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.002255 (E_RNA) where: Base-Base interactions energy: -498.449 where: short stacking energy: -215.442 Base-Backbone interact. energy: -0.803 local terms energy: -214.749735 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -55.313 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: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -676.454149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.454149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.454149 (E_RNA) where: Base-Base interactions energy: -467.594 where: short stacking energy: -208.641 Base-Backbone interact. energy: -2.926 local terms energy: -205.934494 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -55.374 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: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -628.840965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.840965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.840965 (E_RNA) where: Base-Base interactions energy: -416.180 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.948 local terms energy: -211.713242 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -44.950 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: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -552.094434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.094434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.094434 (E_RNA) where: Base-Base interactions energy: -343.740 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.216 local terms energy: -208.138055 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -45.491 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: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -453.741818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.741818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.741818 (E_RNA) where: Base-Base interactions energy: -265.883 where: short stacking energy: -145.347 Base-Backbone interact. energy: -1.628 local terms energy: -186.231176 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -34.111 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: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -348.119629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.119629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.119629 (E_RNA) where: Base-Base interactions energy: -193.249 where: short stacking energy: -92.260 Base-Backbone interact. energy: -1.809 local terms energy: -153.060769 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -8.290 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: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -243.665394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.665394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.665394 (E_RNA) where: Base-Base interactions energy: -83.286 where: short stacking energy: -72.951 Base-Backbone interact. energy: -0.612 local terms energy: -159.767772 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -10.987 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: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -240.298212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.298212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.298212 (E_RNA) where: Base-Base interactions energy: -99.888 where: short stacking energy: -60.550 Base-Backbone interact. energy: -1.233 local terms energy: -139.176718 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: 4.958 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: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -838.593751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.593751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.593751 (E_RNA) where: Base-Base interactions energy: -572.753 where: short stacking energy: -233.798 Base-Backbone interact. energy: -1.356 local terms energy: -264.484321 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -63.933 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: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -812.520071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.520071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.520071 (E_RNA) where: Base-Base interactions energy: -549.735 where: short stacking energy: -238.187 Base-Backbone interact. energy: -0.923 local terms energy: -261.862535 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -73.917 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: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -721.334939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.334939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.334939 (E_RNA) where: Base-Base interactions energy: -505.966 where: short stacking energy: -193.128 Base-Backbone interact. energy: -0.808 local terms energy: -214.561094 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -48.754 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: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -668.651339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.651339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.651339 (E_RNA) where: Base-Base interactions energy: -466.214 where: short stacking energy: -193.970 Base-Backbone interact. energy: 0.581 local terms energy: -203.018574 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -42.466 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: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -658.782368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.782368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.782368 (E_RNA) where: Base-Base interactions energy: -450.856 where: short stacking energy: -194.640 Base-Backbone interact. energy: -1.402 local terms energy: -206.524117 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -45.182 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: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -551.295348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.295348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.295348 (E_RNA) where: Base-Base interactions energy: -343.715 where: short stacking energy: -168.614 Base-Backbone interact. energy: -1.210 local terms energy: -206.370012 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -41.438 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: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -430.895730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.895730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.895730 (E_RNA) where: Base-Base interactions energy: -257.442 where: short stacking energy: -124.495 Base-Backbone interact. energy: -0.130 local terms energy: -173.323399 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -25.789 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: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -389.373757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.373757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.373757 (E_RNA) where: Base-Base interactions energy: -220.664 where: short stacking energy: -135.499 Base-Backbone interact. energy: -0.039 local terms energy: -168.670282 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -14.891 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: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -291.471499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.471499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.471499 (E_RNA) where: Base-Base interactions energy: -141.362 where: short stacking energy: -88.276 Base-Backbone interact. energy: 0.155 local terms energy: -150.264552 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -5.249 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: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -202.963955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.963955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.963955 (E_RNA) where: Base-Base interactions energy: -84.155 where: short stacking energy: -50.958 Base-Backbone interact. energy: -0.426 local terms energy: -118.382222 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -37.134 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: 23.653 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: 42 Temperature: 0.900000 Total energy: -837.978273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.978273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.978273 (E_RNA) where: Base-Base interactions energy: -591.168 where: short stacking energy: -230.934 Base-Backbone interact. energy: -0.237 local terms energy: -246.573197 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -57.911 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: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -813.079225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.079225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.079225 (E_RNA) where: Base-Base interactions energy: -566.502 where: short stacking energy: -239.545 Base-Backbone interact. energy: -1.363 local terms energy: -245.214367 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -34.521 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: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -761.463925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.463925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.463925 (E_RNA) where: Base-Base interactions energy: -516.866 where: short stacking energy: -218.896 Base-Backbone interact. energy: -2.033 local terms energy: -242.564381 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -58.166 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: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -678.984545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.984545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.984545 (E_RNA) where: Base-Base interactions energy: -460.104 where: short stacking energy: -202.195 Base-Backbone interact. energy: -1.640 local terms energy: -217.240240 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -44.273 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: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -658.969089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.969089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.969089 (E_RNA) where: Base-Base interactions energy: -434.197 where: short stacking energy: -204.531 Base-Backbone interact. energy: -1.191 local terms energy: -223.580902 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -56.484 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: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -551.844018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.844018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.844018 (E_RNA) where: Base-Base interactions energy: -341.462 where: short stacking energy: -175.317 Base-Backbone interact. energy: -0.758 local terms energy: -209.624071 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -44.143 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: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -456.687110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.687110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.687110 (E_RNA) where: Base-Base interactions energy: -271.884 where: short stacking energy: -130.933 Base-Backbone interact. energy: 1.084 local terms energy: -185.887174 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -32.595 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -409.996636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.996636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.996636 (E_RNA) where: Base-Base interactions energy: -257.238 where: short stacking energy: -132.807 Base-Backbone interact. energy: 0.712 local terms energy: -153.470815 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -276.912389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.912389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.912389 (E_RNA) where: Base-Base interactions energy: -129.614 where: short stacking energy: -77.476 Base-Backbone interact. energy: 1.857 local terms energy: -149.155889 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -3.692 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: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -211.896696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.896696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.896696 (E_RNA) where: Base-Base interactions energy: -102.258 where: short stacking energy: -73.317 Base-Backbone interact. energy: 0.264 local terms energy: -109.902139 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: 7.911 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: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -824.414917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.414917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.414917 (E_RNA) where: Base-Base interactions energy: -568.821 where: short stacking energy: -235.727 Base-Backbone interact. energy: -1.486 local terms energy: -254.107512 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -60.816 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: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -811.922600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.922600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.922600 (E_RNA) where: Base-Base interactions energy: -574.950 where: short stacking energy: -229.746 Base-Backbone interact. energy: -0.649 local terms energy: -236.322996 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -62.036 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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -778.222860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.222860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.222860 (E_RNA) where: Base-Base interactions energy: -544.680 where: short stacking energy: -222.670 Base-Backbone interact. energy: -1.017 local terms energy: -232.526262 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -59.034 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: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -687.549215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.549215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.549215 (E_RNA) where: Base-Base interactions energy: -457.583 where: short stacking energy: -198.786 Base-Backbone interact. energy: -1.480 local terms energy: -228.485805 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -53.202 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: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -615.614645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.614645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.614645 (E_RNA) where: Base-Base interactions energy: -421.105 where: short stacking energy: -181.066 Base-Backbone interact. energy: 3.974 local terms energy: -198.484196 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -45.821 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: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -529.990030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.990030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.990030 (E_RNA) where: Base-Base interactions energy: -326.296 where: short stacking energy: -174.331 Base-Backbone interact. energy: -0.418 local terms energy: -203.275236 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -47.172 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -44.336 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: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -433.514157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.514157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.514157 (E_RNA) where: Base-Base interactions energy: -236.940 where: short stacking energy: -134.303 Base-Backbone interact. energy: 0.140 local terms energy: -196.714373 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -32.569 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: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -462.970618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.970618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.970618 (E_RNA) where: Base-Base interactions energy: -279.382 where: short stacking energy: -134.374 Base-Backbone interact. energy: 0.952 local terms energy: -184.540573 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -31.545 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: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -319.998522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.998522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.998522 (E_RNA) where: Base-Base interactions energy: -183.550 where: short stacking energy: -100.086 Base-Backbone interact. energy: -0.015 local terms energy: -136.432985 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -16.644 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: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -290.705868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.705868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.705868 (E_RNA) where: Base-Base interactions energy: -137.839 where: short stacking energy: -72.061 Base-Backbone interact. energy: -0.802 local terms energy: -152.065424 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -5.990 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: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -833.183377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.183377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.183377 (E_RNA) where: Base-Base interactions energy: -579.150 where: short stacking energy: -248.634 Base-Backbone interact. energy: 0.945 local terms energy: -254.978559 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -67.446 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: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -813.442860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.442860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.442860 (E_RNA) where: Base-Base interactions energy: -566.138 where: short stacking energy: -240.165 Base-Backbone interact. energy: -1.688 local terms energy: -245.617460 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -59.716 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: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -800.641795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.641795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.641795 (E_RNA) where: Base-Base interactions energy: -575.734 where: short stacking energy: -225.114 Base-Backbone interact. energy: -0.432 local terms energy: -224.476308 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -67.178 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: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -672.687212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.687212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.687212 (E_RNA) where: Base-Base interactions energy: -458.600 where: short stacking energy: -187.721 Base-Backbone interact. energy: 0.297 local terms energy: -214.383902 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -54.996 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: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -647.331005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.331005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.331005 (E_RNA) where: Base-Base interactions energy: -446.121 where: short stacking energy: -179.286 Base-Backbone interact. energy: 0.475 local terms energy: -201.685618 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -41.815 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: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -522.802556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.802556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.802556 (E_RNA) where: Base-Base interactions energy: -317.264 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.842 local terms energy: -204.695979 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -39.850 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: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -429.051844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.051844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.051844 (E_RNA) where: Base-Base interactions energy: -252.953 where: short stacking energy: -125.351 Base-Backbone interact. energy: 0.505 local terms energy: -176.603436 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -27.331 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: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -396.736816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.736816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.736816 (E_RNA) where: Base-Base interactions energy: -228.634 where: short stacking energy: -143.398 Base-Backbone interact. energy: -0.659 local terms energy: -167.443965 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -26.945 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: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -395.334797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.334797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.334797 (E_RNA) where: Base-Base interactions energy: -238.169 where: short stacking energy: -116.426 Base-Backbone interact. energy: 2.827 local terms energy: -159.992734 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -10.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -320.904177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.904177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.904177 (E_RNA) where: Base-Base interactions energy: -171.213 where: short stacking energy: -101.713 Base-Backbone interact. energy: -0.883 local terms energy: -148.808156 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -39.147 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -5.420 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: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -822.631012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.631012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.631012 (E_RNA) where: Base-Base interactions energy: -575.493 where: short stacking energy: -234.931 Base-Backbone interact. energy: -0.059 local terms energy: -247.079526 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -42.072 tors. eta vs tors. theta energy: -64.183 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: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -813.860599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.860599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.860599 (E_RNA) where: Base-Base interactions energy: -582.997 where: short stacking energy: -234.965 Base-Backbone interact. energy: -2.683 local terms energy: -228.180967 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -59.086 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: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -789.296637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.296637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.296637 (E_RNA) where: Base-Base interactions energy: -547.125 where: short stacking energy: -229.081 Base-Backbone interact. energy: 3.102 local terms energy: -245.274054 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -63.255 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: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -685.972023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.972023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.972023 (E_RNA) where: Base-Base interactions energy: -466.463 where: short stacking energy: -197.231 Base-Backbone interact. energy: 1.030 local terms energy: -220.539262 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -45.765 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: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -678.530924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.530924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.530924 (E_RNA) where: Base-Base interactions energy: -461.382 where: short stacking energy: -197.910 Base-Backbone interact. energy: -0.900 local terms energy: -216.248698 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -48.383 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: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -548.935012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.935012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.935012 (E_RNA) where: Base-Base interactions energy: -357.028 where: short stacking energy: -179.702 Base-Backbone interact. energy: -1.229 local terms energy: -190.678166 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -41.016 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: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -462.213852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.213852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.213852 (E_RNA) where: Base-Base interactions energy: -279.561 where: short stacking energy: -135.347 Base-Backbone interact. energy: 3.267 local terms energy: -185.919179 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -32.455 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: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -372.421921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.421921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.421921 (E_RNA) where: Base-Base interactions energy: -207.434 where: short stacking energy: -116.048 Base-Backbone interact. energy: -2.201 local terms energy: -162.786642 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -10.909 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: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -409.598646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.598646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.598646 (E_RNA) where: Base-Base interactions energy: -233.523 where: short stacking energy: -125.751 Base-Backbone interact. energy: -1.233 local terms energy: -174.842317 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -18.927 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: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -311.095731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.095731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.095731 (E_RNA) where: Base-Base interactions energy: -169.013 where: short stacking energy: -80.419 Base-Backbone interact. energy: 0.417 local terms energy: -142.499132 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -6.004 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: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -805.472542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.472542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.472542 (E_RNA) where: Base-Base interactions energy: -542.103 where: short stacking energy: -234.505 Base-Backbone interact. energy: -3.875 local terms energy: -259.493985 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -62.264 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: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -822.347360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.347360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.347360 (E_RNA) where: Base-Base interactions energy: -573.332 where: short stacking energy: -243.262 Base-Backbone interact. energy: -1.346 local terms energy: -247.669607 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -71.228 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: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -802.511807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.511807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.511807 (E_RNA) where: Base-Base interactions energy: -562.439 where: short stacking energy: -230.943 Base-Backbone interact. energy: 1.321 local terms energy: -241.393391 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -65.857 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: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -655.501167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.501167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.501167 (E_RNA) where: Base-Base interactions energy: -441.006 where: short stacking energy: -187.855 Base-Backbone interact. energy: -0.817 local terms energy: -213.678226 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -47.253 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: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -631.490026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.490026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.490026 (E_RNA) where: Base-Base interactions energy: -425.897 where: short stacking energy: -188.493 Base-Backbone interact. energy: 1.157 local terms energy: -206.749111 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -39.657 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: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -536.514380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.514380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.514380 (E_RNA) where: Base-Base interactions energy: -350.604 where: short stacking energy: -161.634 Base-Backbone interact. energy: 1.041 local terms energy: -186.951907 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -39.384 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: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -461.829561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.829561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.829561 (E_RNA) where: Base-Base interactions energy: -274.269 where: short stacking energy: -146.605 Base-Backbone interact. energy: 0.769 local terms energy: -188.329256 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -32.981 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: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -346.078873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.078873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.078873 (E_RNA) where: Base-Base interactions energy: -192.532 where: short stacking energy: -110.052 Base-Backbone interact. energy: -0.584 local terms energy: -152.962694 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -8.457 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: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -447.840544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.840544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.840544 (E_RNA) where: Base-Base interactions energy: -291.895 where: short stacking energy: -130.271 Base-Backbone interact. energy: -1.072 local terms energy: -154.873297 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -19.316 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: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -253.922604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.922604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.922604 (E_RNA) where: Base-Base interactions energy: -138.835 where: short stacking energy: -59.285 Base-Backbone interact. energy: 0.457 local terms energy: -115.544604 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: 6.941 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: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -826.704221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.704221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.704221 (E_RNA) where: Base-Base interactions energy: -569.658 where: short stacking energy: -234.947 Base-Backbone interact. energy: -2.891 local terms energy: -254.155311 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -66.111 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: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -810.135329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.135329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.135329 (E_RNA) where: Base-Base interactions energy: -565.060 where: short stacking energy: -233.771 Base-Backbone interact. energy: 0.107 local terms energy: -245.182308 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -48.118 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -63.035 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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -815.531330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.531330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.531330 (E_RNA) where: Base-Base interactions energy: -568.329 where: short stacking energy: -227.400 Base-Backbone interact. energy: -1.795 local terms energy: -245.407584 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -63.677 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: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -678.497888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.497888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.497888 (E_RNA) where: Base-Base interactions energy: -455.881 where: short stacking energy: -202.438 Base-Backbone interact. energy: -1.588 local terms energy: -221.027989 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -52.079 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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -629.103121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.103121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.103121 (E_RNA) where: Base-Base interactions energy: -426.252 where: short stacking energy: -185.127 Base-Backbone interact. energy: -1.421 local terms energy: -201.430275 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -48.335 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: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -537.724361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.724361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.724361 (E_RNA) where: Base-Base interactions energy: -343.392 where: short stacking energy: -166.520 Base-Backbone interact. energy: 1.441 local terms energy: -195.774102 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -39.153 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: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -453.411714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.411714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.411714 (E_RNA) where: Base-Base interactions energy: -267.202 where: short stacking energy: -157.376 Base-Backbone interact. energy: -1.664 local terms energy: -184.545605 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -27.677 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: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -377.387074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.387074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.387074 (E_RNA) where: Base-Base interactions energy: -208.140 where: short stacking energy: -103.608 Base-Backbone interact. energy: 3.348 local terms energy: -172.595051 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -14.708 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: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -435.872959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.872959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.872959 (E_RNA) where: Base-Base interactions energy: -248.956 where: short stacking energy: -115.475 Base-Backbone interact. energy: 1.096 local terms energy: -188.013530 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -30.464 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: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -226.098096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.098096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.098096 (E_RNA) where: Base-Base interactions energy: -69.000 where: short stacking energy: -61.151 Base-Backbone interact. energy: -0.521 local terms energy: -156.577567 where: bonds (distance) C4'-P energy: -40.299 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -30.347 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: 48 Temperature: 0.900000 Total energy: -838.305988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.305988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.305988 (E_RNA) where: Base-Base interactions energy: -592.338 where: short stacking energy: -243.660 Base-Backbone interact. energy: -2.695 local terms energy: -243.272560 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -55.457 flat angles P-C4'-P energy: -29.731 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: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -797.054057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.054057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.054057 (E_RNA) where: Base-Base interactions energy: -552.920 where: short stacking energy: -234.836 Base-Backbone interact. energy: -0.831 local terms energy: -243.302779 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -63.085 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: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -802.286716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.286716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.286716 (E_RNA) where: Base-Base interactions energy: -561.756 where: short stacking energy: -235.799 Base-Backbone interact. energy: -2.524 local terms energy: -238.006365 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -40.535 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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -651.802021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.802021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.802021 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -189.548 Base-Backbone interact. energy: -2.354 local terms energy: -219.374661 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -50.670 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: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -624.515423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.515423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.515423 (E_RNA) where: Base-Base interactions energy: -396.485 where: short stacking energy: -176.292 Base-Backbone interact. energy: -1.484 local terms energy: -226.546870 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -44.483 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: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -559.233401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.233401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.233401 (E_RNA) where: Base-Base interactions energy: -359.587 where: short stacking energy: -155.265 Base-Backbone interact. energy: 6.827 local terms energy: -206.473980 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -33.106 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: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -452.205333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.205333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.205333 (E_RNA) where: Base-Base interactions energy: -256.495 where: short stacking energy: -134.511 Base-Backbone interact. energy: -0.117 local terms energy: -195.594007 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -33.876 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: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -385.325190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.325190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.325190 (E_RNA) where: Base-Base interactions energy: -216.482 where: short stacking energy: -112.706 Base-Backbone interact. energy: -1.319 local terms energy: -167.523859 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -13.769 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: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -382.629295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.629295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.629295 (E_RNA) where: Base-Base interactions energy: -221.533 where: short stacking energy: -112.400 Base-Backbone interact. energy: -0.051 local terms energy: -161.044863 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -15.641 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: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -235.164604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.164604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.164604 (E_RNA) where: Base-Base interactions energy: -82.274 where: short stacking energy: -62.216 Base-Backbone interact. energy: 0.073 local terms energy: -152.963313 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -5.529 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: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -828.387312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.387312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.387312 (E_RNA) where: Base-Base interactions energy: -589.208 where: short stacking energy: -229.374 Base-Backbone interact. energy: -0.026 local terms energy: -239.153834 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -60.672 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: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -778.846224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.846224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.846224 (E_RNA) where: Base-Base interactions energy: -524.710 where: short stacking energy: -215.851 Base-Backbone interact. energy: -1.462 local terms energy: -252.674952 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -66.701 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: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -812.069010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.069010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.069010 (E_RNA) where: Base-Base interactions energy: -554.145 where: short stacking energy: -236.158 Base-Backbone interact. energy: -0.563 local terms energy: -257.361180 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -45.951 tors. eta vs tors. theta energy: -68.236 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: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -655.488068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.488068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.488068 (E_RNA) where: Base-Base interactions energy: -441.053 where: short stacking energy: -205.324 Base-Backbone interact. energy: -1.186 local terms energy: -213.249044 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -47.914 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: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -603.251078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.251078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.251078 (E_RNA) where: Base-Base interactions energy: -401.839 where: short stacking energy: -181.686 Base-Backbone interact. energy: -1.758 local terms energy: -199.654374 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -26.887 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: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -550.936472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.936472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.936472 (E_RNA) where: Base-Base interactions energy: -355.619 where: short stacking energy: -173.155 Base-Backbone interact. energy: -0.285 local terms energy: -195.032919 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -40.369 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: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -437.806015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.806015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.806015 (E_RNA) where: Base-Base interactions energy: -257.813 where: short stacking energy: -136.123 Base-Backbone interact. energy: -0.768 local terms energy: -179.224380 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -26.032 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: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -353.432274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.432274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.432274 (E_RNA) where: Base-Base interactions energy: -198.529 where: short stacking energy: -86.208 Base-Backbone interact. energy: -0.891 local terms energy: -154.011864 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: 0.363 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: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -393.006450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.006450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.006450 (E_RNA) where: Base-Base interactions energy: -236.510 where: short stacking energy: -138.413 Base-Backbone interact. energy: 0.522 local terms energy: -157.018144 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -25.221 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: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -212.069248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.069248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.069248 (E_RNA) where: Base-Base interactions energy: -72.335 where: short stacking energy: -67.502 Base-Backbone interact. energy: 0.082 local terms energy: -139.815674 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -0.843 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: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -830.383865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.383865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.383865 (E_RNA) where: Base-Base interactions energy: -583.846 where: short stacking energy: -241.421 Base-Backbone interact. energy: -1.481 local terms energy: -245.057619 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -65.774 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: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -809.328918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.328918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.328918 (E_RNA) where: Base-Base interactions energy: -551.373 where: short stacking energy: -229.155 Base-Backbone interact. energy: 0.191 local terms energy: -258.146639 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -70.652 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: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -803.486658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.486658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.486658 (E_RNA) where: Base-Base interactions energy: -554.450 where: short stacking energy: -226.858 Base-Backbone interact. energy: -0.680 local terms energy: -248.357167 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -59.042 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: 50 Temperature: 1.050000 Total energy: -657.672965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.672965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.672965 (E_RNA) where: Base-Base interactions energy: -440.815 where: short stacking energy: -189.874 Base-Backbone interact. energy: -0.695 local terms energy: -216.162964 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -48.012 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: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -654.553199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.553199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.553199 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -194.820 Base-Backbone interact. energy: 0.036 local terms energy: -220.137039 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -48.330 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: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -564.856744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.856744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.856744 (E_RNA) where: Base-Base interactions energy: -346.577 where: short stacking energy: -151.284 Base-Backbone interact. energy: -4.436 local terms energy: -213.843186 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -38.039 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: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -461.934584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.934584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.934584 (E_RNA) where: Base-Base interactions energy: -275.683 where: short stacking energy: -135.248 Base-Backbone interact. energy: -0.154 local terms energy: -186.097367 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -24.166 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: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -391.074890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.074890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.074890 (E_RNA) where: Base-Base interactions energy: -223.002 where: short stacking energy: -114.317 Base-Backbone interact. energy: -1.478 local terms energy: -166.595052 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -17.886 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: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -373.549085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.549085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.549085 (E_RNA) where: Base-Base interactions energy: -211.594 where: short stacking energy: -111.691 Base-Backbone interact. energy: 1.769 local terms energy: -163.724063 where: bonds (distance) C4'-P energy: -52.932 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -6.249 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: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -209.921855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.921855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.921855 (E_RNA) where: Base-Base interactions energy: -69.567 where: short stacking energy: -56.990 Base-Backbone interact. energy: 1.365 local terms energy: -141.719956 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: 14.239 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: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -828.807394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.807394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.807394 (E_RNA) where: Base-Base interactions energy: -569.416 where: short stacking energy: -250.178 Base-Backbone interact. energy: -1.512 local terms energy: -257.879616 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -63.558 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: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -811.588207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.588207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.588207 (E_RNA) where: Base-Base interactions energy: -563.941 where: short stacking energy: -233.489 Base-Backbone interact. energy: -0.558 local terms energy: -247.089525 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -66.693 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: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -802.277613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.277613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.277613 (E_RNA) where: Base-Base interactions energy: -566.725 where: short stacking energy: -236.652 Base-Backbone interact. energy: -1.279 local terms energy: -234.273123 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -54.829 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -63.348 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: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -642.647179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.647179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.647179 (E_RNA) where: Base-Base interactions energy: -429.363 where: short stacking energy: -203.918 Base-Backbone interact. energy: -1.190 local terms energy: -212.094907 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -44.035 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: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -627.786829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.786829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.786829 (E_RNA) where: Base-Base interactions energy: -437.552 where: short stacking energy: -172.743 Base-Backbone interact. energy: -2.906 local terms energy: -187.329328 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -31.897 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: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -545.798983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.798983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.798983 (E_RNA) where: Base-Base interactions energy: -345.710 where: short stacking energy: -160.939 Base-Backbone interact. energy: -1.679 local terms energy: -198.409593 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -37.100 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: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -439.898651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.898651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.898651 (E_RNA) where: Base-Base interactions energy: -248.969 where: short stacking energy: -146.671 Base-Backbone interact. energy: -0.524 local terms energy: -190.405376 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -32.877 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: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -376.404127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.404127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.404127 (E_RNA) where: Base-Base interactions energy: -203.541 where: short stacking energy: -133.506 Base-Backbone interact. energy: -0.809 local terms energy: -172.054774 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -30.990 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: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -341.557525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.557525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.557525 (E_RNA) where: Base-Base interactions energy: -180.450 where: short stacking energy: -85.506 Base-Backbone interact. energy: -0.182 local terms energy: -160.924740 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -7.263 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: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -209.973792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.973792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.973792 (E_RNA) where: Base-Base interactions energy: -66.564 where: short stacking energy: -61.051 Base-Backbone interact. energy: -0.679 local terms energy: -142.731213 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: 0.982 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: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -820.982709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.982709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.982709 (E_RNA) where: Base-Base interactions energy: -569.308 where: short stacking energy: -228.398 Base-Backbone interact. energy: 0.747 local terms energy: -252.421583 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -68.245 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: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -802.463589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.463589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.463589 (E_RNA) where: Base-Base interactions energy: -562.117 where: short stacking energy: -229.888 Base-Backbone interact. energy: -2.195 local terms energy: -238.152311 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -33.595 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: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -811.316797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.316797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.316797 (E_RNA) where: Base-Base interactions energy: -567.323 where: short stacking energy: -220.172 Base-Backbone interact. energy: -1.562 local terms energy: -242.431046 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -61.689 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: 52 Temperature: 1.050000 Total energy: -632.437339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.437339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.437339 (E_RNA) where: Base-Base interactions energy: -427.489 where: short stacking energy: -176.052 Base-Backbone interact. energy: 0.763 local terms energy: -205.711648 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -42.172 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: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -618.157032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.157032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.157032 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -183.934 Base-Backbone interact. energy: -2.260 local terms energy: -190.256033 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -42.273 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: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -557.610954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.610954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.610954 (E_RNA) where: Base-Base interactions energy: -367.868 where: short stacking energy: -172.325 Base-Backbone interact. energy: -0.780 local terms energy: -188.962910 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -44.021 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: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -459.067482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.067482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.067482 (E_RNA) where: Base-Base interactions energy: -277.152 where: short stacking energy: -144.153 Base-Backbone interact. energy: 0.327 local terms energy: -182.243189 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -24.894 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: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -399.818887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.818887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.818887 (E_RNA) where: Base-Base interactions energy: -219.450 where: short stacking energy: -110.743 Base-Backbone interact. energy: -0.795 local terms energy: -179.574181 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -19.684 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: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -356.260997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.260997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.260997 (E_RNA) where: Base-Base interactions energy: -201.645 where: short stacking energy: -115.031 Base-Backbone interact. energy: -0.385 local terms energy: -154.231201 where: bonds (distance) C4'-P energy: -45.536 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -16.371 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: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -215.756658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.756658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.756658 (E_RNA) where: Base-Base interactions energy: -86.503 where: short stacking energy: -67.289 Base-Backbone interact. energy: -0.434 local terms energy: -128.819256 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: 3.070 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: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -805.026811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.026811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.026811 (E_RNA) where: Base-Base interactions energy: -561.414 where: short stacking energy: -241.120 Base-Backbone interact. energy: -0.585 local terms energy: -243.026942 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -66.291 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: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -824.397859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.397859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.397859 (E_RNA) where: Base-Base interactions energy: -580.794 where: short stacking energy: -234.981 Base-Backbone interact. energy: -0.765 local terms energy: -242.838665 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -55.634 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -62.356 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: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -809.722569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.722569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.722569 (E_RNA) where: Base-Base interactions energy: -564.371 where: short stacking energy: -227.458 Base-Backbone interact. energy: -2.546 local terms energy: -242.805898 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -57.477 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: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -656.096161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.096161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.096161 (E_RNA) where: Base-Base interactions energy: -425.072 where: short stacking energy: -182.303 Base-Backbone interact. energy: -0.808 local terms energy: -230.215936 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -45.550 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: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -632.089399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.089399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.089399 (E_RNA) where: Base-Base interactions energy: -420.918 where: short stacking energy: -191.171 Base-Backbone interact. energy: 1.631 local terms energy: -212.802003 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -39.086 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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -505.722519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.722519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.722519 (E_RNA) where: Base-Base interactions energy: -303.652 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.063 local terms energy: -202.007507 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -35.622 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: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -449.706318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.706318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.706318 (E_RNA) where: Base-Base interactions energy: -264.394 where: short stacking energy: -142.335 Base-Backbone interact. energy: -1.178 local terms energy: -184.134417 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -37.096 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: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -410.655951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.655951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.655951 (E_RNA) where: Base-Base interactions energy: -223.749 where: short stacking energy: -130.939 Base-Backbone interact. energy: 0.524 local terms energy: -187.431037 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -35.628 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: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -343.103762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.103762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.103762 (E_RNA) where: Base-Base interactions energy: -195.334 where: short stacking energy: -115.340 Base-Backbone interact. energy: 1.342 local terms energy: -149.112410 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -16.876 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: 53 Temperature: 1.350000 Total energy: -224.035814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.035814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.035814 (E_RNA) where: Base-Base interactions energy: -83.984 where: short stacking energy: -78.035 Base-Backbone interact. energy: 3.833 local terms energy: -143.884640 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: 3.992 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: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -837.560080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.560080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.560080 (E_RNA) where: Base-Base interactions energy: -589.309 where: short stacking energy: -244.877 Base-Backbone interact. energy: -2.233 local terms energy: -246.018219 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -53.311 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -66.072 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: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -803.089451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.089451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.089451 (E_RNA) where: Base-Base interactions energy: -553.917 where: short stacking energy: -222.213 Base-Backbone interact. energy: -2.759 local terms energy: -246.413687 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -65.395 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: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -791.394848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.394848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.394848 (E_RNA) where: Base-Base interactions energy: -550.251 where: short stacking energy: -229.357 Base-Backbone interact. energy: -0.343 local terms energy: -240.800637 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -42.125 tors. eta vs tors. theta energy: -61.046 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: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -643.306621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.306621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.306621 (E_RNA) where: Base-Base interactions energy: -416.747 where: short stacking energy: -177.458 Base-Backbone interact. energy: -0.085 local terms energy: -226.474277 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -42.833 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: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -638.483924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.483924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.483924 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -204.456 Base-Backbone interact. energy: -1.192 local terms energy: -214.930755 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -50.138 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: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -535.258229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.258229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.258229 (E_RNA) where: Base-Base interactions energy: -329.898 where: short stacking energy: -169.772 Base-Backbone interact. energy: -1.829 local terms energy: -203.531333 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -41.604 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: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -417.184065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.184065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.184065 (E_RNA) where: Base-Base interactions energy: -234.215 where: short stacking energy: -149.207 Base-Backbone interact. energy: -0.671 local terms energy: -182.297798 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -33.000 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: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -430.995639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.995639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.995639 (E_RNA) where: Base-Base interactions energy: -258.683 where: short stacking energy: -139.165 Base-Backbone interact. energy: -0.237 local terms energy: -172.075550 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -30.285 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: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -353.252953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.252953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.252953 (E_RNA) where: Base-Base interactions energy: -188.307 where: short stacking energy: -110.473 Base-Backbone interact. energy: 2.012 local terms energy: -166.958658 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -12.333 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: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -214.501587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.501587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.501587 (E_RNA) where: Base-Base interactions energy: -87.904 where: short stacking energy: -73.576 Base-Backbone interact. energy: -1.896 local terms energy: -124.701930 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: 1.254 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: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -849.904331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.904331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.904331 (E_RNA) where: Base-Base interactions energy: -596.743 where: short stacking energy: -236.992 Base-Backbone interact. energy: -1.814 local terms energy: -251.347314 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -57.748 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -67.359 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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -816.316009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.316009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.316009 (E_RNA) where: Base-Base interactions energy: -573.507 where: short stacking energy: -230.783 Base-Backbone interact. energy: -2.942 local terms energy: -239.866851 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -64.312 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: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -800.964596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.964596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.964596 (E_RNA) where: Base-Base interactions energy: -564.603 where: short stacking energy: -226.748 Base-Backbone interact. energy: -0.750 local terms energy: -235.611562 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -62.274 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: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -731.133328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.133328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.133328 (E_RNA) where: Base-Base interactions energy: -490.913 where: short stacking energy: -213.549 Base-Backbone interact. energy: 0.083 local terms energy: -240.303972 where: bonds (distance) C4'-P energy: -53.417 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -62.503 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: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -668.090264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.090264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.090264 (E_RNA) where: Base-Base interactions energy: -458.920 where: short stacking energy: -196.696 Base-Backbone interact. energy: -1.262 local terms energy: -207.908686 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -50.962 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: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -412.850543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.850543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.850543 (E_RNA) where: Base-Base interactions energy: -229.898 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.679 local terms energy: -182.274347 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -32.223 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: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -508.346571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.346571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.346571 (E_RNA) where: Base-Base interactions energy: -312.416 where: short stacking energy: -158.315 Base-Backbone interact. energy: -1.561 local terms energy: -194.369309 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -45.311 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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -423.484232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.484232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.484232 (E_RNA) where: Base-Base interactions energy: -237.549 where: short stacking energy: -131.192 Base-Backbone interact. energy: -1.314 local terms energy: -184.620555 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -28.818 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: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -312.546383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.546383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.546383 (E_RNA) where: Base-Base interactions energy: -155.675 where: short stacking energy: -77.226 Base-Backbone interact. energy: 0.603 local terms energy: -157.474618 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: 2.472 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: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -225.924227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.924227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.924227 (E_RNA) where: Base-Base interactions energy: -88.094 where: short stacking energy: -59.618 Base-Backbone interact. energy: 4.221 local terms energy: -142.051116 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: 6.025 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: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -833.980210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.980210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.980210 (E_RNA) where: Base-Base interactions energy: -587.157 where: short stacking energy: -233.307 Base-Backbone interact. energy: -2.520 local terms energy: -244.303358 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -62.243 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: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -842.753107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.753107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.753107 (E_RNA) where: Base-Base interactions energy: -605.150 where: short stacking energy: -251.413 Base-Backbone interact. energy: -0.736 local terms energy: -236.867987 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -64.100 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: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -802.473904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.473904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.473904 (E_RNA) where: Base-Base interactions energy: -551.687 where: short stacking energy: -219.908 Base-Backbone interact. energy: -0.797 local terms energy: -249.990259 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -72.125 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: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -699.292131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.292131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.292131 (E_RNA) where: Base-Base interactions energy: -471.344 where: short stacking energy: -205.205 Base-Backbone interact. energy: -0.688 local terms energy: -227.259752 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -58.561 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: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -670.513114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.513114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.513114 (E_RNA) where: Base-Base interactions energy: -456.606 where: short stacking energy: -201.886 Base-Backbone interact. energy: -0.462 local terms energy: -213.445059 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -46.374 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -51.641 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: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -446.478257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.478257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.478257 (E_RNA) where: Base-Base interactions energy: -256.011 where: short stacking energy: -138.833 Base-Backbone interact. energy: 2.839 local terms energy: -193.306444 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -46.410 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -34.950 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -518.400130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.400130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.400130 (E_RNA) where: Base-Base interactions energy: -312.541 where: short stacking energy: -156.319 Base-Backbone interact. energy: -1.135 local terms energy: -204.724243 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -43.608 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: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -409.569250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.569250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.569250 (E_RNA) where: Base-Base interactions energy: -237.685 where: short stacking energy: -123.287 Base-Backbone interact. energy: -4.632 local terms energy: -167.252372 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -24.840 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: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -364.691947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.691947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.691947 (E_RNA) where: Base-Base interactions energy: -202.886 where: short stacking energy: -97.601 Base-Backbone interact. energy: -1.177 local terms energy: -160.628999 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -20.327 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: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -215.458868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.458868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.458868 (E_RNA) where: Base-Base interactions energy: -79.573 where: short stacking energy: -70.555 Base-Backbone interact. energy: 1.860 local terms energy: -137.746519 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -9.132 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: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -827.915700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.915700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.915700 (E_RNA) where: Base-Base interactions energy: -582.225 where: short stacking energy: -232.058 Base-Backbone interact. energy: 0.471 local terms energy: -246.161817 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -61.989 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: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -796.293552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.293552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.293552 (E_RNA) where: Base-Base interactions energy: -555.940 where: short stacking energy: -240.778 Base-Backbone interact. energy: -0.479 local terms energy: -239.874856 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -58.853 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: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -808.814632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.814632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.814632 (E_RNA) where: Base-Base interactions energy: -570.094 where: short stacking energy: -233.845 Base-Backbone interact. energy: -2.971 local terms energy: -235.749784 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -59.917 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: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -722.952790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.952790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.952790 (E_RNA) where: Base-Base interactions energy: -500.956 where: short stacking energy: -227.300 Base-Backbone interact. energy: 1.777 local terms energy: -223.772891 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -62.545 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: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -679.411241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.411241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.411241 (E_RNA) where: Base-Base interactions energy: -448.322 where: short stacking energy: -198.409 Base-Backbone interact. energy: -0.437 local terms energy: -230.652125 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -55.007 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: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -534.698550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.698550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.698550 (E_RNA) where: Base-Base interactions energy: -340.299 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.411 local terms energy: -193.988134 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -36.992 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: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -513.458790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.458790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.458790 (E_RNA) where: Base-Base interactions energy: -327.835 where: short stacking energy: -151.752 Base-Backbone interact. energy: 2.541 local terms energy: -188.164584 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -29.029 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: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -366.835197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.835197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.835197 (E_RNA) where: Base-Base interactions energy: -198.046 where: short stacking energy: -111.531 Base-Backbone interact. energy: -0.014 local terms energy: -168.776136 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -15.819 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: 57 Temperature: 1.300000 Total energy: -381.380917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.380917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.380917 (E_RNA) where: Base-Base interactions energy: -226.749 where: short stacking energy: -117.766 Base-Backbone interact. energy: 1.138 local terms energy: -155.769498 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -21.065 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: 57 Temperature: 1.350000 Total energy: -244.910925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.910925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.910925 (E_RNA) where: Base-Base interactions energy: -111.606 where: short stacking energy: -67.736 Base-Backbone interact. energy: 3.728 local terms energy: -137.032958 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: 7.845 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: 58 Temperature: 0.900000 Total energy: -846.910016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.910016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.910016 (E_RNA) where: Base-Base interactions energy: -607.160 where: short stacking energy: -237.455 Base-Backbone interact. energy: -1.191 local terms energy: -238.559088 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -63.840 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: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -798.877073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.877073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.877073 (E_RNA) where: Base-Base interactions energy: -533.163 where: short stacking energy: -238.738 Base-Backbone interact. energy: -1.169 local terms energy: -264.544210 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -69.671 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: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -805.940774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.940774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.940774 (E_RNA) where: Base-Base interactions energy: -573.208 where: short stacking energy: -232.811 Base-Backbone interact. energy: -1.161 local terms energy: -231.570828 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -59.986 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: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -676.615452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.615452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.615452 (E_RNA) where: Base-Base interactions energy: -452.031 where: short stacking energy: -203.462 Base-Backbone interact. energy: -0.133 local terms energy: -224.451469 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -46.373 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: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -694.305293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.305293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.305293 (E_RNA) where: Base-Base interactions energy: -467.715 where: short stacking energy: -201.267 Base-Backbone interact. energy: -1.734 local terms energy: -224.856838 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -53.331 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: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -524.307098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.307098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.307098 (E_RNA) where: Base-Base interactions energy: -331.317 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.036 local terms energy: -192.953458 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -41.928 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -512.935797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.935797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.935797 (E_RNA) where: Base-Base interactions energy: -321.042 where: short stacking energy: -155.525 Base-Backbone interact. energy: -0.575 local terms energy: -191.318952 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -40.468 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: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -365.047545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.047545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.047545 (E_RNA) where: Base-Base interactions energy: -201.736 where: short stacking energy: -109.184 Base-Backbone interact. energy: -0.478 local terms energy: -162.834289 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -21.553 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: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -372.160231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.160231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.160231 (E_RNA) where: Base-Base interactions energy: -192.850 where: short stacking energy: -113.749 Base-Backbone interact. energy: -0.736 local terms energy: -178.574429 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -15.702 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: 58 Temperature: 1.350000 Total energy: -220.737801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.737801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.737801 (E_RNA) where: Base-Base interactions energy: -70.607 where: short stacking energy: -67.375 Base-Backbone interact. energy: -1.025 local terms energy: -149.106486 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -2.039 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: 59 Temperature: 0.900000 Total energy: -850.951604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.951604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.951604 (E_RNA) where: Base-Base interactions energy: -599.599 where: short stacking energy: -231.965 Base-Backbone interact. energy: -2.829 local terms energy: -248.523994 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -70.404 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: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -825.119822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.119822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.119822 (E_RNA) where: Base-Base interactions energy: -573.219 where: short stacking energy: -238.139 Base-Backbone interact. energy: -1.264 local terms energy: -250.637509 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -63.377 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: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -785.209313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.209313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.209313 (E_RNA) where: Base-Base interactions energy: -542.822 where: short stacking energy: -220.968 Base-Backbone interact. energy: -0.213 local terms energy: -242.174129 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -63.731 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: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -663.367608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.367608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.367608 (E_RNA) where: Base-Base interactions energy: -451.771 where: short stacking energy: -202.287 Base-Backbone interact. energy: -1.277 local terms energy: -210.319746 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -42.684 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: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -704.417962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.417962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.417962 (E_RNA) where: Base-Base interactions energy: -475.065 where: short stacking energy: -212.324 Base-Backbone interact. energy: -0.157 local terms energy: -229.195490 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -61.624 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: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -529.326365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.326365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.326365 (E_RNA) where: Base-Base interactions energy: -321.209 where: short stacking energy: -156.848 Base-Backbone interact. energy: -1.198 local terms energy: -206.918911 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -48.327 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -30.116 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: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -479.166490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.166490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.166490 (E_RNA) where: Base-Base interactions energy: -294.977 where: short stacking energy: -151.743 Base-Backbone interact. energy: -0.639 local terms energy: -183.550690 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -37.154 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: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -381.779991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.779991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.779991 (E_RNA) where: Base-Base interactions energy: -217.857 where: short stacking energy: -119.129 Base-Backbone interact. energy: -1.187 local terms energy: -162.736073 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -18.371 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: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -343.460506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.460506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.460506 (E_RNA) where: Base-Base interactions energy: -167.101 where: short stacking energy: -100.238 Base-Backbone interact. energy: -1.449 local terms energy: -174.910832 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -37.698 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -13.275 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: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -218.243566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.243566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.243566 (E_RNA) where: Base-Base interactions energy: -79.455 where: short stacking energy: -64.159 Base-Backbone interact. energy: -1.472 local terms energy: -137.317059 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: 1.971 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: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -857.633941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.633941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.633941 (E_RNA) where: Base-Base interactions energy: -589.382 where: short stacking energy: -244.322 Base-Backbone interact. energy: -0.503 local terms energy: -267.748314 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -53.107 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -68.968 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -833.283227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.283227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.283227 (E_RNA) where: Base-Base interactions energy: -602.271 where: short stacking energy: -230.891 Base-Backbone interact. energy: 4.303 local terms energy: -235.315233 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -64.770 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: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -805.081564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.081564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.081564 (E_RNA) where: Base-Base interactions energy: -551.789 where: short stacking energy: -220.500 Base-Backbone interact. energy: -1.281 local terms energy: -252.012006 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -67.431 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: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -634.647747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.647747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.647747 (E_RNA) where: Base-Base interactions energy: -412.916 where: short stacking energy: -181.865 Base-Backbone interact. energy: -0.464 local terms energy: -221.267254 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -50.338 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: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -634.327169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.327169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.327169 (E_RNA) where: Base-Base interactions energy: -426.999 where: short stacking energy: -198.796 Base-Backbone interact. energy: -0.311 local terms energy: -207.017340 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -52.529 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: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -542.509795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.509795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.509795 (E_RNA) where: Base-Base interactions energy: -331.800 where: short stacking energy: -169.190 Base-Backbone interact. energy: -1.243 local terms energy: -209.467470 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -39.768 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: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -491.164548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.164548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.164548 (E_RNA) where: Base-Base interactions energy: -298.273 where: short stacking energy: -143.697 Base-Backbone interact. energy: -1.978 local terms energy: -190.913514 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -35.677 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: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -381.941993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.941993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.941993 (E_RNA) where: Base-Base interactions energy: -221.351 where: short stacking energy: -131.068 Base-Backbone interact. energy: -1.190 local terms energy: -159.400818 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -19.289 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: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -369.975087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.975087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.975087 (E_RNA) where: Base-Base interactions energy: -210.534 where: short stacking energy: -111.976 Base-Backbone interact. energy: -0.761 local terms energy: -158.679774 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -17.583 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: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -261.074186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.074186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.074186 (E_RNA) where: Base-Base interactions energy: -128.646 where: short stacking energy: -77.092 Base-Backbone interact. energy: 0.595 local terms energy: -133.023011 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: 8.617 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: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -857.376998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.376998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.376998 (E_RNA) where: Base-Base interactions energy: -603.489 where: short stacking energy: -236.386 Base-Backbone interact. energy: -1.646 local terms energy: -252.241880 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -64.550 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: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -805.975156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.975156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.975156 (E_RNA) where: Base-Base interactions energy: -577.780 where: short stacking energy: -237.005 Base-Backbone interact. energy: -1.211 local terms energy: -226.985051 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -27.595 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: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -805.628881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.628881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.628881 (E_RNA) where: Base-Base interactions energy: -571.936 where: short stacking energy: -225.499 Base-Backbone interact. energy: -0.428 local terms energy: -233.264665 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -63.131 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: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -699.031579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.031579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.031579 (E_RNA) where: Base-Base interactions energy: -474.716 where: short stacking energy: -213.998 Base-Backbone interact. energy: -0.511 local terms energy: -223.804047 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -56.480 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: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -606.667922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.667922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.667922 (E_RNA) where: Base-Base interactions energy: -407.423 where: short stacking energy: -188.943 Base-Backbone interact. energy: -0.996 local terms energy: -198.248942 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -39.847 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: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -555.076116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.076116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.076116 (E_RNA) where: Base-Base interactions energy: -346.709 where: short stacking energy: -175.870 Base-Backbone interact. energy: -0.508 local terms energy: -207.858989 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -36.489 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -483.876760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.876760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.876760 (E_RNA) where: Base-Base interactions energy: -308.242 where: short stacking energy: -149.652 Base-Backbone interact. energy: -0.413 local terms energy: -175.221536 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -38.323 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: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -418.702829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.702829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.702829 (E_RNA) where: Base-Base interactions energy: -238.259 where: short stacking energy: -122.151 Base-Backbone interact. energy: 0.172 local terms energy: -180.616362 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -15.899 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: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -382.249364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.249364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.249364 (E_RNA) where: Base-Base interactions energy: -236.891 where: short stacking energy: -132.245 Base-Backbone interact. energy: 5.982 local terms energy: -151.340205 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -22.456 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: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -285.478673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.478673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.478673 (E_RNA) where: Base-Base interactions energy: -153.546 where: short stacking energy: -61.016 Base-Backbone interact. energy: 3.219 local terms energy: -135.151458 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: 12.538 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: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -847.736359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.736359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.736359 (E_RNA) where: Base-Base interactions energy: -599.172 where: short stacking energy: -240.651 Base-Backbone interact. energy: -1.407 local terms energy: -247.157726 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -66.547 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: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -828.316752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.316752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.316752 (E_RNA) where: Base-Base interactions energy: -571.241 where: short stacking energy: -241.049 Base-Backbone interact. energy: -0.767 local terms energy: -256.308785 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -70.683 Dist. restrs. and SS energy: 0.000 (S_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: 62 Temperature: 1.000000 Total energy: -789.526633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.526633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.526633 (E_RNA) where: Base-Base interactions energy: -545.532 where: short stacking energy: -209.438 Base-Backbone interact. energy: -3.012 local terms energy: -240.983202 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -65.633 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: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -686.365090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.365090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.365090 (E_RNA) where: Base-Base interactions energy: -455.664 where: short stacking energy: -192.779 Base-Backbone interact. energy: 3.904 local terms energy: -234.605129 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -51.549 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: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -615.894897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.894897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.894897 (E_RNA) where: Base-Base interactions energy: -402.873 where: short stacking energy: -179.204 Base-Backbone interact. energy: -1.048 local terms energy: -211.974269 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -41.787 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: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -530.295517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.295517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.295517 (E_RNA) where: Base-Base interactions energy: -316.657 where: short stacking energy: -158.423 Base-Backbone interact. energy: -1.005 local terms energy: -212.633594 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -38.952 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: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -469.799921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.799921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.799921 (E_RNA) where: Base-Base interactions energy: -299.641 where: short stacking energy: -128.717 Base-Backbone interact. energy: -1.094 local terms energy: -169.064449 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -19.959 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: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -446.897602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.897602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.897602 (E_RNA) where: Base-Base interactions energy: -282.481 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.462 local terms energy: -163.954787 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -13.416 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: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -313.071916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.071916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.071916 (E_RNA) where: Base-Base interactions energy: -148.263 where: short stacking energy: -94.241 Base-Backbone interact. energy: 0.160 local terms energy: -164.969078 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -14.776 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: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -412.076661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.076661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.076661 (E_RNA) where: Base-Base interactions energy: -235.713 where: short stacking energy: -124.851 Base-Backbone interact. energy: -0.308 local terms energy: -176.055227 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -24.425 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: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -862.288711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.288711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.288711 (E_RNA) where: Base-Base interactions energy: -615.082 where: short stacking energy: -238.306 Base-Backbone interact. energy: -2.491 local terms energy: -244.715584 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -65.511 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: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -818.349100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.349100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.349100 (E_RNA) where: Base-Base interactions energy: -566.965 where: short stacking energy: -238.648 Base-Backbone interact. energy: -0.397 local terms energy: -250.986955 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -69.292 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: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -803.370742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.370742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.370742 (E_RNA) where: Base-Base interactions energy: -566.337 where: short stacking energy: -227.769 Base-Backbone interact. energy: 1.115 local terms energy: -238.148386 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -59.178 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: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -673.080172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.080172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.080172 (E_RNA) where: Base-Base interactions energy: -445.283 where: short stacking energy: -197.912 Base-Backbone interact. energy: -0.214 local terms energy: -227.583148 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -53.837 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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -622.965252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.965252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.965252 (E_RNA) where: Base-Base interactions energy: -408.857 where: short stacking energy: -191.127 Base-Backbone interact. energy: -1.389 local terms energy: -212.719386 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -42.698 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: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -556.837967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.837967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.837967 (E_RNA) where: Base-Base interactions energy: -340.508 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.427 local terms energy: -215.902915 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -44.618 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: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -475.308895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.308895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.308895 (E_RNA) where: Base-Base interactions energy: -292.564 where: short stacking energy: -151.346 Base-Backbone interact. energy: -3.247 local terms energy: -179.497508 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -26.650 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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -461.121577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.121577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.121577 (E_RNA) where: Base-Base interactions energy: -289.306 where: short stacking energy: -139.756 Base-Backbone interact. energy: -0.961 local terms energy: -170.854554 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -25.893 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: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -326.403377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.403377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.403377 (E_RNA) where: Base-Base interactions energy: -169.778 where: short stacking energy: -99.410 Base-Backbone interact. energy: 0.891 local terms energy: -157.515920 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -12.235 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: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -389.476753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.476753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.476753 (E_RNA) where: Base-Base interactions energy: -230.854 where: short stacking energy: -126.035 Base-Backbone interact. energy: -0.820 local terms energy: -157.803051 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -48.270 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -20.210 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: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -842.107871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.107871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.107871 (E_RNA) where: Base-Base interactions energy: -576.151 where: short stacking energy: -256.184 Base-Backbone interact. energy: -1.966 local terms energy: -263.991263 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -72.932 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: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -836.764351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.764351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.764351 (E_RNA) where: Base-Base interactions energy: -581.886 where: short stacking energy: -238.022 Base-Backbone interact. energy: 0.172 local terms energy: -255.050357 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -65.699 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: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -813.606916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.606916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.606916 (E_RNA) where: Base-Base interactions energy: -575.906 where: short stacking energy: -233.091 Base-Backbone interact. energy: -2.167 local terms energy: -235.533347 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -48.533 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -61.860 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: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -694.219313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.219313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.219313 (E_RNA) where: Base-Base interactions energy: -462.255 where: short stacking energy: -219.256 Base-Backbone interact. energy: -0.016 local terms energy: -231.948121 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -53.192 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -58.558 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: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -624.086456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.086456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.086456 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -182.722 Base-Backbone interact. energy: -1.588 local terms energy: -212.353544 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -43.646 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: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -536.268114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.268114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.268114 (E_RNA) where: Base-Base interactions energy: -324.320 where: short stacking energy: -165.993 Base-Backbone interact. energy: -1.020 local terms energy: -210.928216 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -45.643 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: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -484.046543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.046543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.046543 (E_RNA) where: Base-Base interactions energy: -273.326 where: short stacking energy: -167.060 Base-Backbone interact. energy: 1.157 local terms energy: -211.877599 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -38.841 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: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -506.731988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.731988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.731988 (E_RNA) where: Base-Base interactions energy: -302.660 where: short stacking energy: -129.181 Base-Backbone interact. energy: -1.576 local terms energy: -202.495600 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -29.406 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: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -392.078121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.078121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.078121 (E_RNA) where: Base-Base interactions energy: -204.063 where: short stacking energy: -105.821 Base-Backbone interact. energy: 0.480 local terms energy: -188.495167 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -15.976 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: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -248.371684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.371684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.371684 (E_RNA) where: Base-Base interactions energy: -101.333 where: short stacking energy: -58.611 Base-Backbone interact. energy: 0.236 local terms energy: -147.275250 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: 1.090 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: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -853.242254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.242254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.242254 (E_RNA) where: Base-Base interactions energy: -595.612 where: short stacking energy: -252.888 Base-Backbone interact. energy: -1.614 local terms energy: -256.016390 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -34.205 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: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -843.153856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.153856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.153856 (E_RNA) where: Base-Base interactions energy: -592.853 where: short stacking energy: -231.112 Base-Backbone interact. energy: -1.569 local terms energy: -248.732825 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -62.936 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: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -789.405997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.405997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.405997 (E_RNA) where: Base-Base interactions energy: -560.388 where: short stacking energy: -231.937 Base-Backbone interact. energy: -1.107 local terms energy: -227.910958 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -59.928 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: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -710.591868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.591868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.591868 (E_RNA) where: Base-Base interactions energy: -482.380 where: short stacking energy: -217.964 Base-Backbone interact. energy: -0.626 local terms energy: -227.585895 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -65.396 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -629.232408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.232408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.232408 (E_RNA) where: Base-Base interactions energy: -425.601 where: short stacking energy: -189.734 Base-Backbone interact. energy: 3.312 local terms energy: -206.944302 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -48.857 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: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -543.884630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.884630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.884630 (E_RNA) where: Base-Base interactions energy: -351.110 where: short stacking energy: -172.294 Base-Backbone interact. energy: 1.416 local terms energy: -194.191378 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -34.283 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: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -454.367752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.367752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.367752 (E_RNA) where: Base-Base interactions energy: -262.659 where: short stacking energy: -136.579 Base-Backbone interact. energy: -0.898 local terms energy: -190.811448 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -33.805 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: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -452.986309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.986309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.986309 (E_RNA) where: Base-Base interactions energy: -279.572 where: short stacking energy: -126.468 Base-Backbone interact. energy: -0.430 local terms energy: -172.984347 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -19.398 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: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -381.170085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.170085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.170085 (E_RNA) where: Base-Base interactions energy: -224.960 where: short stacking energy: -126.724 Base-Backbone interact. energy: -0.445 local terms energy: -155.764373 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -35.782 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -23.303 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: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -223.069342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.069342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.069342 (E_RNA) where: Base-Base interactions energy: -106.724 where: short stacking energy: -61.483 Base-Backbone interact. energy: -0.785 local terms energy: -115.560800 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: 6.440 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: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -828.968034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.968034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.968034 (E_RNA) where: Base-Base interactions energy: -570.601 where: short stacking energy: -233.948 Base-Backbone interact. energy: -1.181 local terms energy: -257.185464 where: bonds (distance) C4'-P energy: -55.771 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -63.605 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: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -828.289615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.289615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.289615 (E_RNA) where: Base-Base interactions energy: -579.034 where: short stacking energy: -233.889 Base-Backbone interact. energy: -1.833 local terms energy: -247.422584 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -67.502 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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -788.678811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.678811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.678811 (E_RNA) where: Base-Base interactions energy: -536.188 where: short stacking energy: -232.725 Base-Backbone interact. energy: -1.943 local terms energy: -250.548776 where: bonds (distance) C4'-P energy: -51.950 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -67.704 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: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -722.634583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.634583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.634583 (E_RNA) where: Base-Base interactions energy: -488.992 where: short stacking energy: -224.125 Base-Backbone interact. energy: -0.624 local terms energy: -233.018277 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -66.019 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -643.198686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.198686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.198686 (E_RNA) where: Base-Base interactions energy: -431.678 where: short stacking energy: -182.284 Base-Backbone interact. energy: -0.607 local terms energy: -210.913827 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -45.472 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: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -538.359309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.359309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.359309 (E_RNA) where: Base-Base interactions energy: -343.781 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.860 local terms energy: -193.718869 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -28.299 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -456.413790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.413790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.413790 (E_RNA) where: Base-Base interactions energy: -283.988 where: short stacking energy: -149.808 Base-Backbone interact. energy: -1.832 local terms energy: -170.593083 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -27.568 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: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -443.550928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.550928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.550928 (E_RNA) where: Base-Base interactions energy: -264.585 where: short stacking energy: -118.408 Base-Backbone interact. energy: -0.712 local terms energy: -178.253743 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -21.278 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: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -393.492328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.492328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.492328 (E_RNA) where: Base-Base interactions energy: -232.052 where: short stacking energy: -141.992 Base-Backbone interact. energy: -0.108 local terms energy: -161.332824 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -25.884 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: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -218.937874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.937874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.937874 (E_RNA) where: Base-Base interactions energy: -81.003 where: short stacking energy: -79.317 Base-Backbone interact. energy: 0.072 local terms energy: -138.007013 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -0.043 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: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -844.129894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.129894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.129894 (E_RNA) where: Base-Base interactions energy: -583.089 where: short stacking energy: -253.631 Base-Backbone interact. energy: 0.442 local terms energy: -261.482506 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -59.591 flat angles P-C4'-P energy: -38.706 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: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -856.408493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.408493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.408493 (E_RNA) where: Base-Base interactions energy: -598.983 where: short stacking energy: -233.429 Base-Backbone interact. energy: -1.269 local terms energy: -256.156765 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -56.751 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -66.383 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: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -793.533446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.533446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.533446 (E_RNA) where: Base-Base interactions energy: -551.130 where: short stacking energy: -218.757 Base-Backbone interact. energy: -1.679 local terms energy: -240.724606 where: bonds (distance) C4'-P energy: -46.805 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -65.233 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: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -669.943802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.943802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.943802 (E_RNA) where: Base-Base interactions energy: -450.202 where: short stacking energy: -191.462 Base-Backbone interact. energy: -2.121 local terms energy: -217.620940 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -47.345 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: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -679.028334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.028334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.028334 (E_RNA) where: Base-Base interactions energy: -459.217 where: short stacking energy: -221.741 Base-Backbone interact. energy: -0.787 local terms energy: -219.024553 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -62.611 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: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -542.966811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.966811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.966811 (E_RNA) where: Base-Base interactions energy: -353.795 where: short stacking energy: -167.725 Base-Backbone interact. energy: -2.328 local terms energy: -186.843604 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -39.600 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: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -484.876692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.876692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.876692 (E_RNA) where: Base-Base interactions energy: -300.191 where: short stacking energy: -147.658 Base-Backbone interact. energy: 1.237 local terms energy: -185.923404 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -27.819 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: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -498.004550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.004550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.004550 (E_RNA) where: Base-Base interactions energy: -320.725 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.841 local terms energy: -176.438907 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -35.548 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: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -423.204456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.204456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.204456 (E_RNA) where: Base-Base interactions energy: -253.988 where: short stacking energy: -130.234 Base-Backbone interact. energy: -0.153 local terms energy: -169.063551 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -21.219 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: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -219.926130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.926130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.926130 (E_RNA) where: Base-Base interactions energy: -79.227 where: short stacking energy: -68.575 Base-Backbone interact. energy: 1.084 local terms energy: -141.783217 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -12.078 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: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -855.161749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.161749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.161749 (E_RNA) where: Base-Base interactions energy: -598.063 where: short stacking energy: -235.531 Base-Backbone interact. energy: -1.397 local terms energy: -255.701639 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -69.287 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: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -840.735981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.735981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.735981 (E_RNA) where: Base-Base interactions energy: -583.583 where: short stacking energy: -253.668 Base-Backbone interact. energy: -0.458 local terms energy: -256.694634 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -54.613 flat angles C4'-P-C4' energy: -55.153 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -73.517 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: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -794.803280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.803280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.803280 (E_RNA) where: Base-Base interactions energy: -556.126 where: short stacking energy: -232.083 Base-Backbone interact. energy: -1.266 local terms energy: -237.410731 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -61.787 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -701.422239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.422239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.422239 (E_RNA) where: Base-Base interactions energy: -462.616 where: short stacking energy: -221.286 Base-Backbone interact. energy: -0.735 local terms energy: -238.071229 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -40.234 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: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -679.757538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.757538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.757538 (E_RNA) where: Base-Base interactions energy: -464.875 where: short stacking energy: -195.682 Base-Backbone interact. energy: -1.879 local terms energy: -213.003994 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -53.819 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: 68 Temperature: 1.150000 Total energy: -554.857286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.857286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.857286 (E_RNA) where: Base-Base interactions energy: -352.914 where: short stacking energy: -156.268 Base-Backbone interact. energy: -3.587 local terms energy: -198.356811 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -29.516 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: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -476.109946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.109946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.109946 (E_RNA) where: Base-Base interactions energy: -288.356 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.872 local terms energy: -186.881516 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -29.284 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: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -455.606902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.606902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.606902 (E_RNA) where: Base-Base interactions energy: -264.147 where: short stacking energy: -121.605 Base-Backbone interact. energy: 1.776 local terms energy: -193.235855 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -27.824 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: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -388.638818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.638818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.638818 (E_RNA) where: Base-Base interactions energy: -247.240 where: short stacking energy: -137.629 Base-Backbone interact. energy: -1.362 local terms energy: -140.036684 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -18.548 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: 68 Temperature: 1.350000 Total energy: -216.193499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.193499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.193499 (E_RNA) where: Base-Base interactions energy: -67.259 where: short stacking energy: -49.327 Base-Backbone interact. energy: -0.431 local terms energy: -148.503586 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -2.420 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: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -861.663074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.663074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.663074 (E_RNA) where: Base-Base interactions energy: -606.824 where: short stacking energy: -240.067 Base-Backbone interact. energy: -2.181 local terms energy: -252.657601 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -65.578 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: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -828.397759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.397759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.397759 (E_RNA) where: Base-Base interactions energy: -582.354 where: short stacking energy: -243.711 Base-Backbone interact. energy: -1.665 local terms energy: -244.379658 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -74.358 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: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -793.800286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.800286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.800286 (E_RNA) where: Base-Base interactions energy: -563.950 where: short stacking energy: -229.203 Base-Backbone interact. energy: -1.584 local terms energy: -228.266535 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -62.557 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: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -703.433114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.433114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.433114 (E_RNA) where: Base-Base interactions energy: -462.307 where: short stacking energy: -226.030 Base-Backbone interact. energy: 1.615 local terms energy: -242.740655 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -60.595 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: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -664.425557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.425557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.425557 (E_RNA) where: Base-Base interactions energy: -456.243 where: short stacking energy: -197.840 Base-Backbone interact. energy: 2.053 local terms energy: -210.235965 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -57.231 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: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -551.298583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.298583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.298583 (E_RNA) where: Base-Base interactions energy: -358.755 where: short stacking energy: -165.414 Base-Backbone interact. energy: -1.944 local terms energy: -190.599585 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -36.146 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: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -451.041290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.041290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.041290 (E_RNA) where: Base-Base interactions energy: -273.239 where: short stacking energy: -146.945 Base-Backbone interact. energy: -1.430 local terms energy: -176.372129 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -30.614 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: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -392.357954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.357954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.357954 (E_RNA) where: Base-Base interactions energy: -225.821 where: short stacking energy: -119.791 Base-Backbone interact. energy: -0.952 local terms energy: -165.584535 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -27.122 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: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -435.190022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.190022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.190022 (E_RNA) where: Base-Base interactions energy: -257.465 where: short stacking energy: -122.975 Base-Backbone interact. energy: -1.462 local terms energy: -176.262824 where: bonds (distance) C4'-P energy: -41.506 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -21.320 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: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -212.558126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.558126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.558126 (E_RNA) where: Base-Base interactions energy: -73.386 where: short stacking energy: -69.787 Base-Backbone interact. energy: -2.587 local terms energy: -136.585837 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -0.316 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: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -856.352098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.352098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.352098 (E_RNA) where: Base-Base interactions energy: -589.439 where: short stacking energy: -229.650 Base-Backbone interact. energy: -1.948 local terms energy: -264.965477 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -56.061 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -69.135 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: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -851.761313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.761313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.761313 (E_RNA) where: Base-Base interactions energy: -586.704 where: short stacking energy: -256.373 Base-Backbone interact. energy: 0.286 local terms energy: -265.343203 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -56.991 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -73.535 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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -806.678341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.678341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.678341 (E_RNA) where: Base-Base interactions energy: -573.468 where: short stacking energy: -219.613 Base-Backbone interact. energy: -0.658 local terms energy: -232.551732 where: bonds (distance) C4'-P energy: -52.895 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -59.211 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: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -645.291866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.291866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.291866 (E_RNA) where: Base-Base interactions energy: -431.761 where: short stacking energy: -205.625 Base-Backbone interact. energy: -1.009 local terms energy: -212.521762 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -48.722 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: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -685.572996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.572996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.572996 (E_RNA) where: Base-Base interactions energy: -478.333 where: short stacking energy: -206.300 Base-Backbone interact. energy: 0.086 local terms energy: -207.325836 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -58.446 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: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -545.814713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.814713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.814713 (E_RNA) where: Base-Base interactions energy: -356.373 where: short stacking energy: -177.304 Base-Backbone interact. energy: 0.501 local terms energy: -189.943168 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -41.558 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: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -485.056483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.056483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.056483 (E_RNA) where: Base-Base interactions energy: -296.390 where: short stacking energy: -156.162 Base-Backbone interact. energy: -1.054 local terms energy: -187.612348 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -24.136 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: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -373.625111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.625111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.625111 (E_RNA) where: Base-Base interactions energy: -214.147 where: short stacking energy: -119.969 Base-Backbone interact. energy: 4.126 local terms energy: -163.604129 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -19.269 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: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -463.767888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.767888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.767888 (E_RNA) where: Base-Base interactions energy: -295.060 where: short stacking energy: -125.352 Base-Backbone interact. energy: -1.235 local terms energy: -167.473494 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -30.339 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: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -217.074163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.074163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.074163 (E_RNA) where: Base-Base interactions energy: -91.119 where: short stacking energy: -84.706 Base-Backbone interact. energy: -0.649 local terms energy: -125.306155 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: 11.239 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: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -854.428249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.428249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.428249 (E_RNA) where: Base-Base interactions energy: -615.157 where: short stacking energy: -240.066 Base-Backbone interact. energy: 0.648 local terms energy: -239.919277 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -61.551 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: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -822.547874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.547874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.547874 (E_RNA) where: Base-Base interactions energy: -582.096 where: short stacking energy: -250.106 Base-Backbone interact. energy: -0.857 local terms energy: -239.595525 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -71.520 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: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -802.758257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.758257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.758257 (E_RNA) where: Base-Base interactions energy: -570.460 where: short stacking energy: -225.794 Base-Backbone interact. energy: -2.103 local terms energy: -230.195008 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -61.047 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: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -688.843571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.843571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.843571 (E_RNA) where: Base-Base interactions energy: -463.392 where: short stacking energy: -203.118 Base-Backbone interact. energy: -0.056 local terms energy: -225.394819 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -57.039 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: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -611.468872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.468872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.468872 (E_RNA) where: Base-Base interactions energy: -401.675 where: short stacking energy: -198.368 Base-Backbone interact. energy: -0.805 local terms energy: -208.988049 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -54.916 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: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -517.691436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.691436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.691436 (E_RNA) where: Base-Base interactions energy: -328.931 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.544 local terms energy: -188.215993 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -30.116 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: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -471.540351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.540351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.540351 (E_RNA) where: Base-Base interactions energy: -291.098 where: short stacking energy: -154.813 Base-Backbone interact. energy: -1.061 local terms energy: -179.380843 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -28.852 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: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -477.476684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.476684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.476684 (E_RNA) where: Base-Base interactions energy: -279.012 where: short stacking energy: -134.079 Base-Backbone interact. energy: -1.121 local terms energy: -197.343316 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -32.912 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: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -374.659188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.659188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.659188 (E_RNA) where: Base-Base interactions energy: -222.898 where: short stacking energy: -108.576 Base-Backbone interact. energy: -0.985 local terms energy: -150.775868 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -3.872 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: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -232.067618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.067618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.067618 (E_RNA) where: Base-Base interactions energy: -97.684 where: short stacking energy: -93.872 Base-Backbone interact. energy: 0.829 local terms energy: -135.212801 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -4.829 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: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -864.038059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.038059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.038059 (E_RNA) where: Base-Base interactions energy: -614.384 where: short stacking energy: -241.037 Base-Backbone interact. energy: 0.281 local terms energy: -249.935808 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -59.292 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -843.141680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.141680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.141680 (E_RNA) where: Base-Base interactions energy: -583.629 where: short stacking energy: -240.189 Base-Backbone interact. energy: -1.418 local terms energy: -258.094442 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -65.629 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: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -800.798111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.798111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.798111 (E_RNA) where: Base-Base interactions energy: -571.636 where: short stacking energy: -212.607 Base-Backbone interact. energy: -2.685 local terms energy: -226.477711 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -56.857 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: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -722.981134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.981134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.981134 (E_RNA) where: Base-Base interactions energy: -488.303 where: short stacking energy: -218.356 Base-Backbone interact. energy: 2.074 local terms energy: -236.751913 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -57.185 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: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -600.480660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.480660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.480660 (E_RNA) where: Base-Base interactions energy: -397.486 where: short stacking energy: -186.355 Base-Backbone interact. energy: -1.015 local terms energy: -201.978991 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -43.409 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: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -526.628562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.628562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.628562 (E_RNA) where: Base-Base interactions energy: -327.214 where: short stacking energy: -165.639 Base-Backbone interact. energy: 0.339 local terms energy: -199.753861 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -30.233 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: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -521.005468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.005468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.005468 (E_RNA) where: Base-Base interactions energy: -331.354 where: short stacking energy: -165.650 Base-Backbone interact. energy: 1.605 local terms energy: -191.256295 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -36.130 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: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -445.294820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.294820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.294820 (E_RNA) where: Base-Base interactions energy: -276.672 where: short stacking energy: -147.589 Base-Backbone interact. energy: 0.714 local terms energy: -169.336527 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -26.065 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: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -391.979212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.979212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.979212 (E_RNA) where: Base-Base interactions energy: -221.196 where: short stacking energy: -105.104 Base-Backbone interact. energy: -2.006 local terms energy: -168.777876 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -26.115 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: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -224.193798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.193798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.193798 (E_RNA) where: Base-Base interactions energy: -81.230 where: short stacking energy: -74.653 Base-Backbone interact. energy: -0.233 local terms energy: -142.730424 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: 0.124 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: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -861.944129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.944129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.944129 (E_RNA) where: Base-Base interactions energy: -605.595 where: short stacking energy: -238.565 Base-Backbone interact. energy: 0.115 local terms energy: -256.464071 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -65.766 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -852.566537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.566537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.566537 (E_RNA) where: Base-Base interactions energy: -598.718 where: short stacking energy: -254.775 Base-Backbone interact. energy: -0.997 local terms energy: -252.851327 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -72.009 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: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -815.745344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.745344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.745344 (E_RNA) where: Base-Base interactions energy: -565.430 where: short stacking energy: -226.896 Base-Backbone interact. energy: -0.262 local terms energy: -250.053255 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -66.944 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: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -694.670011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.670011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.670011 (E_RNA) where: Base-Base interactions energy: -461.976 where: short stacking energy: -205.784 Base-Backbone interact. energy: -0.713 local terms energy: -231.981928 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -52.073 Dist. restrs. and SS energy: 0.000 (S_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: 73 Temperature: 1.100000 Total energy: -581.784956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.784956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.784956 (E_RNA) where: Base-Base interactions energy: -369.648 where: short stacking energy: -179.190 Base-Backbone interact. energy: -0.195 local terms energy: -211.942158 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -41.109 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: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -550.523978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.523978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.523978 (E_RNA) where: Base-Base interactions energy: -345.414 where: short stacking energy: -175.396 Base-Backbone interact. energy: -0.576 local terms energy: -204.534332 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -34.375 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: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -500.513007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.513007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.513007 (E_RNA) where: Base-Base interactions energy: -318.657 where: short stacking energy: -151.223 Base-Backbone interact. energy: -0.382 local terms energy: -181.473941 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -28.742 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: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -417.897965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.897965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.897965 (E_RNA) where: Base-Base interactions energy: -230.591 where: short stacking energy: -122.596 Base-Backbone interact. energy: -0.113 local terms energy: -187.193678 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -25.187 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: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -445.172400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.172400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.172400 (E_RNA) where: Base-Base interactions energy: -271.351 where: short stacking energy: -142.134 Base-Backbone interact. energy: -1.133 local terms energy: -172.687986 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -28.006 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: 73 Temperature: 1.350000 Total energy: -219.836405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.836405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.836405 (E_RNA) where: Base-Base interactions energy: -83.871 where: short stacking energy: -75.120 Base-Backbone interact. energy: 2.399 local terms energy: -138.364106 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: 2.643 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: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -852.547942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.547942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.547942 (E_RNA) where: Base-Base interactions energy: -603.219 where: short stacking energy: -247.207 Base-Backbone interact. energy: -0.770 local terms energy: -248.559232 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -68.226 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -826.981662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.981662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.981662 (E_RNA) where: Base-Base interactions energy: -577.530 where: short stacking energy: -240.226 Base-Backbone interact. energy: -0.495 local terms energy: -248.957196 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -68.944 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: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -803.682777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.682777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.682777 (E_RNA) where: Base-Base interactions energy: -566.220 where: short stacking energy: -228.582 Base-Backbone interact. energy: -2.781 local terms energy: -234.681854 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -63.534 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: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -680.593463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.593463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.593463 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -208.635 Base-Backbone interact. energy: -2.101 local terms energy: -253.652818 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -62.615 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: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -592.417147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.417147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.417147 (E_RNA) where: Base-Base interactions energy: -400.136 where: short stacking energy: -170.872 Base-Backbone interact. energy: 0.106 local terms energy: -192.386954 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -32.041 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: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -539.017010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.017010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.017010 (E_RNA) where: Base-Base interactions energy: -347.532 where: short stacking energy: -172.634 Base-Backbone interact. energy: -1.120 local terms energy: -190.364629 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -34.919 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: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -502.743295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.743295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.743295 (E_RNA) where: Base-Base interactions energy: -309.688 where: short stacking energy: -162.589 Base-Backbone interact. energy: 1.399 local terms energy: -194.454642 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -31.166 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: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -399.959060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.959060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.959060 (E_RNA) where: Base-Base interactions energy: -238.913 where: short stacking energy: -120.340 Base-Backbone interact. energy: -0.953 local terms energy: -160.093682 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -15.000 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: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -454.528116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.528116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.528116 (E_RNA) where: Base-Base interactions energy: -290.065 where: short stacking energy: -144.006 Base-Backbone interact. energy: -0.017 local terms energy: -164.446151 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -28.934 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: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -230.756931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.756931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.756931 (E_RNA) where: Base-Base interactions energy: -71.753 where: short stacking energy: -56.964 Base-Backbone interact. energy: -1.399 local terms energy: -157.604802 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -1.704 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: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -852.577596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.577596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.577596 (E_RNA) where: Base-Base interactions energy: -599.341 where: short stacking energy: -235.030 Base-Backbone interact. energy: -2.947 local terms energy: -250.289597 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -59.791 flat angles P-C4'-P energy: -33.847 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: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -832.396088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.396088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.396088 (E_RNA) where: Base-Base interactions energy: -578.221 where: short stacking energy: -229.357 Base-Backbone interact. energy: -0.078 local terms energy: -254.097186 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -67.440 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: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -809.341682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.341682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.341682 (E_RNA) where: Base-Base interactions energy: -579.311 where: short stacking energy: -221.538 Base-Backbone interact. energy: -3.814 local terms energy: -226.217073 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -63.535 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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -699.680928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.680928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.680928 (E_RNA) where: Base-Base interactions energy: -463.418 where: short stacking energy: -202.141 Base-Backbone interact. energy: -0.710 local terms energy: -235.552946 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -54.492 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -48.263 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: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -567.503332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.503332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.503332 (E_RNA) where: Base-Base interactions energy: -385.850 where: short stacking energy: -194.338 Base-Backbone interact. energy: -1.958 local terms energy: -179.696011 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -39.166 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: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -542.549034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.549034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.549034 (E_RNA) where: Base-Base interactions energy: -344.526 where: short stacking energy: -175.087 Base-Backbone interact. energy: -0.263 local terms energy: -197.760004 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -42.965 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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -529.103116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.103116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.103116 (E_RNA) where: Base-Base interactions energy: -327.581 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.359 local terms energy: -201.162816 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -44.456 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: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -495.860315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.860315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.860315 (E_RNA) where: Base-Base interactions energy: -311.820 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.707 local terms energy: -183.333444 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -31.733 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: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -367.440314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.440314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.440314 (E_RNA) where: Base-Base interactions energy: -221.893 where: short stacking energy: -112.560 Base-Backbone interact. energy: -0.001 local terms energy: -145.545945 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -24.542 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: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -204.838407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.838407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.838407 (E_RNA) where: Base-Base interactions energy: -79.275 where: short stacking energy: -69.004 Base-Backbone interact. energy: -1.115 local terms energy: -124.447689 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: 1.127 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: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -870.417961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.417961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.417961 (E_RNA) where: Base-Base interactions energy: -625.759 where: short stacking energy: -239.529 Base-Backbone interact. energy: -0.311 local terms energy: -244.348314 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -57.112 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -61.522 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: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -848.071475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.071475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.071475 (E_RNA) where: Base-Base interactions energy: -587.844 where: short stacking energy: -258.108 Base-Backbone interact. energy: -0.437 local terms energy: -259.791132 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -72.113 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: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -807.709707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.709707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.709707 (E_RNA) where: Base-Base interactions energy: -564.120 where: short stacking energy: -212.075 Base-Backbone interact. energy: 0.962 local terms energy: -244.552004 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -58.235 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -61.085 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: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -722.011952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.011952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.011952 (E_RNA) where: Base-Base interactions energy: -507.946 where: short stacking energy: -222.026 Base-Backbone interact. energy: 0.601 local terms energy: -214.666022 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -55.700 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: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -579.768198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.768198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.768198 (E_RNA) where: Base-Base interactions energy: -382.229 where: short stacking energy: -174.927 Base-Backbone interact. energy: -1.687 local terms energy: -195.852145 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -36.532 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: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -535.639852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.639852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.639852 (E_RNA) where: Base-Base interactions energy: -336.928 where: short stacking energy: -154.915 Base-Backbone interact. energy: 0.986 local terms energy: -199.697981 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -37.492 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: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -521.588672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.588672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.588672 (E_RNA) where: Base-Base interactions energy: -336.766 where: short stacking energy: -151.981 Base-Backbone interact. energy: -1.217 local terms energy: -183.606165 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -31.752 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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -446.681864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.681864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.681864 (E_RNA) where: Base-Base interactions energy: -272.019 where: short stacking energy: -123.492 Base-Backbone interact. energy: -1.802 local terms energy: -172.860479 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -23.376 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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -377.585491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.585491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.585491 (E_RNA) where: Base-Base interactions energy: -222.769 where: short stacking energy: -129.089 Base-Backbone interact. energy: 0.001 local terms energy: -154.817691 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -12.200 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: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -225.381359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.381359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.381359 (E_RNA) where: Base-Base interactions energy: -80.598 where: short stacking energy: -78.003 Base-Backbone interact. energy: 3.104 local terms energy: -147.887919 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -13.812 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: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -863.306536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.306536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.306536 (E_RNA) where: Base-Base interactions energy: -604.039 where: short stacking energy: -250.244 Base-Backbone interact. energy: -0.223 local terms energy: -259.044114 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -36.984 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: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -816.139805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.139805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.139805 (E_RNA) where: Base-Base interactions energy: -583.076 where: short stacking energy: -234.779 Base-Backbone interact. energy: -1.241 local terms energy: -231.822789 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -57.118 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -824.109441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.109441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.109441 (E_RNA) where: Base-Base interactions energy: -573.924 where: short stacking energy: -245.204 Base-Backbone interact. energy: -0.832 local terms energy: -249.353710 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -36.308 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: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -717.690597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.690597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.690597 (E_RNA) where: Base-Base interactions energy: -478.058 where: short stacking energy: -213.040 Base-Backbone interact. energy: -0.348 local terms energy: -239.283894 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -60.104 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: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -551.953531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.953531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.953531 (E_RNA) where: Base-Base interactions energy: -362.123 where: short stacking energy: -149.884 Base-Backbone interact. energy: -1.093 local terms energy: -188.737150 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -25.651 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: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -550.590744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.590744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.590744 (E_RNA) where: Base-Base interactions energy: -347.489 where: short stacking energy: -162.242 Base-Backbone interact. energy: -1.056 local terms energy: -202.045740 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -35.986 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: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -553.006935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.006935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.006935 (E_RNA) where: Base-Base interactions energy: -346.678 where: short stacking energy: -172.075 Base-Backbone interact. energy: -1.084 local terms energy: -205.245751 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -37.502 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: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -428.528708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.528708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.528708 (E_RNA) where: Base-Base interactions energy: -261.201 where: short stacking energy: -128.735 Base-Backbone interact. energy: 0.811 local terms energy: -168.138072 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -39.919 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -28.370 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -396.458108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.458108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.458108 (E_RNA) where: Base-Base interactions energy: -235.842 where: short stacking energy: -130.998 Base-Backbone interact. energy: -1.683 local terms energy: -158.932950 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -20.402 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: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -231.253222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.253222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.253222 (E_RNA) where: Base-Base interactions energy: -94.037 where: short stacking energy: -65.342 Base-Backbone interact. energy: 0.278 local terms energy: -137.494586 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: 0.472 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: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -859.678850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.678850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.678850 (E_RNA) where: Base-Base interactions energy: -607.376 where: short stacking energy: -228.339 Base-Backbone interact. energy: -1.513 local terms energy: -250.789692 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -65.314 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: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -826.850443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.850443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.850443 (E_RNA) where: Base-Base interactions energy: -583.127 where: short stacking energy: -220.592 Base-Backbone interact. energy: -2.845 local terms energy: -240.878367 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -33.284 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: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -819.870837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.870837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.870837 (E_RNA) where: Base-Base interactions energy: -578.437 where: short stacking energy: -226.501 Base-Backbone interact. energy: 0.009 local terms energy: -241.443212 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -64.445 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -717.905605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.905605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.905605 (E_RNA) where: Base-Base interactions energy: -485.240 where: short stacking energy: -212.037 Base-Backbone interact. energy: -1.316 local terms energy: -231.349942 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -59.192 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: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -562.643222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.643222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.643222 (E_RNA) where: Base-Base interactions energy: -358.332 where: short stacking energy: -168.117 Base-Backbone interact. energy: -2.468 local terms energy: -201.843028 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -40.862 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: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -554.515762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.515762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.515762 (E_RNA) where: Base-Base interactions energy: -361.263 where: short stacking energy: -176.466 Base-Backbone interact. energy: -0.998 local terms energy: -192.255080 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -35.051 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -534.102006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.102006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.102006 (E_RNA) where: Base-Base interactions energy: -344.204 where: short stacking energy: -155.556 Base-Backbone interact. energy: -1.134 local terms energy: -188.763350 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -40.599 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: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -435.360620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.360620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.360620 (E_RNA) where: Base-Base interactions energy: -255.341 where: short stacking energy: -125.951 Base-Backbone interact. energy: 0.309 local terms energy: -180.328864 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -18.644 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: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -389.066149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.066149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.066149 (E_RNA) where: Base-Base interactions energy: -235.857 where: short stacking energy: -117.701 Base-Backbone interact. energy: -1.449 local terms energy: -151.760254 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -16.505 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: 78 Temperature: 1.350000 Total energy: -196.118021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.118021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.118021 (E_RNA) where: Base-Base interactions energy: -75.681 where: short stacking energy: -66.985 Base-Backbone interact. energy: -1.346 local terms energy: -119.090536 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: 2.661 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: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -851.908165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.908165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.908165 (E_RNA) where: Base-Base interactions energy: -617.897 where: short stacking energy: -238.764 Base-Backbone interact. energy: -1.121 local terms energy: -232.890131 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -66.237 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: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -815.333387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.333387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.333387 (E_RNA) where: Base-Base interactions energy: -576.703 where: short stacking energy: -229.393 Base-Backbone interact. energy: -4.634 local terms energy: -233.996208 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -65.338 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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -825.914588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.914588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.914588 (E_RNA) where: Base-Base interactions energy: -571.690 where: short stacking energy: -245.298 Base-Backbone interact. energy: -1.172 local terms energy: -253.053207 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -37.120 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: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -719.876047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.876047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.876047 (E_RNA) where: Base-Base interactions energy: -485.234 where: short stacking energy: -212.422 Base-Backbone interact. energy: -0.886 local terms energy: -233.755789 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -58.968 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: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -579.368951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.368951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.368951 (E_RNA) where: Base-Base interactions energy: -363.135 where: short stacking energy: -184.188 Base-Backbone interact. energy: 0.615 local terms energy: -216.848641 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.871 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: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -574.264057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.264057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.264057 (E_RNA) where: Base-Base interactions energy: -378.228 where: short stacking energy: -184.045 Base-Backbone interact. energy: -0.830 local terms energy: -195.205933 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -42.184 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: 79 Temperature: 1.200000 Total energy: -542.964806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.964806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.964806 (E_RNA) where: Base-Base interactions energy: -334.158 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.473 local terms energy: -208.334309 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -37.070 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -441.098166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.098166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.098166 (E_RNA) where: Base-Base interactions energy: -272.723 where: short stacking energy: -125.686 Base-Backbone interact. energy: -1.169 local terms energy: -167.206394 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -18.427 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: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -381.174191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.174191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.174191 (E_RNA) where: Base-Base interactions energy: -232.820 where: short stacking energy: -124.783 Base-Backbone interact. energy: -1.061 local terms energy: -147.293572 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -17.599 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: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -228.866952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.866952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.866952 (E_RNA) where: Base-Base interactions energy: -78.072 where: short stacking energy: -65.935 Base-Backbone interact. energy: -1.266 local terms energy: -149.529570 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -46.115 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -11.173 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: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -829.221615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.221615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.221615 (E_RNA) where: Base-Base interactions energy: -575.654 where: short stacking energy: -232.138 Base-Backbone interact. energy: -2.034 local terms energy: -251.533507 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -62.965 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: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -832.407051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.407051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.407051 (E_RNA) where: Base-Base interactions energy: -574.557 where: short stacking energy: -232.454 Base-Backbone interact. energy: -0.867 local terms energy: -256.983207 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -65.004 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: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -805.827711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.827711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.827711 (E_RNA) where: Base-Base interactions energy: -569.440 where: short stacking energy: -232.021 Base-Backbone interact. energy: -0.735 local terms energy: -235.652847 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -68.436 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: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -717.325200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.325200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.325200 (E_RNA) where: Base-Base interactions energy: -476.529 where: short stacking energy: -205.736 Base-Backbone interact. energy: -2.229 local terms energy: -238.566982 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -33.337 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: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -618.269508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.269508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.269508 (E_RNA) where: Base-Base interactions energy: -395.471 where: short stacking energy: -201.608 Base-Backbone interact. energy: -0.472 local terms energy: -222.326536 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -50.405 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: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -577.730178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.730178 (E_RNA) where: Base-Base interactions energy: -373.016 where: short stacking energy: -171.572 Base-Backbone interact. energy: 0.584 local terms energy: -205.298984 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -40.907 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: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -484.340480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.340480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.340480 (E_RNA) where: Base-Base interactions energy: -299.310 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.692 local terms energy: -184.338905 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -42.943 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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -468.926117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.926117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.926117 (E_RNA) where: Base-Base interactions energy: -300.722 where: short stacking energy: -138.887 Base-Backbone interact. energy: 0.330 local terms energy: -168.533750 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -22.595 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: 80 Temperature: 1.300000 Total energy: -399.156805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.156805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.156805 (E_RNA) where: Base-Base interactions energy: -234.836 where: short stacking energy: -121.183 Base-Backbone interact. energy: 2.399 local terms energy: -166.719583 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -20.209 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: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -216.616348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.616348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.616348 (E_RNA) where: Base-Base interactions energy: -72.484 where: short stacking energy: -67.254 Base-Backbone interact. energy: 0.453 local terms energy: -144.584751 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: 2.623 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: 81 Temperature: 0.900000 Total energy: -846.912530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.912530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.912530 (E_RNA) where: Base-Base interactions energy: -589.514 where: short stacking energy: -244.853 Base-Backbone interact. energy: 1.091 local terms energy: -258.489636 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -32.775 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: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -852.222231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.222231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.222231 (E_RNA) where: Base-Base interactions energy: -597.684 where: short stacking energy: -258.688 Base-Backbone interact. energy: -0.225 local terms energy: -254.313385 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -36.134 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: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -825.115997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.115997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.115997 (E_RNA) where: Base-Base interactions energy: -576.825 where: short stacking energy: -233.126 Base-Backbone interact. energy: -1.166 local terms energy: -247.125748 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -69.298 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: 81 Temperature: 1.050000 Total energy: -728.532409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.532409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.532409 (E_RNA) where: Base-Base interactions energy: -502.039 where: short stacking energy: -223.003 Base-Backbone interact. energy: -2.567 local terms energy: -223.926389 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -56.490 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: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -582.247463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.247463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.247463 (E_RNA) where: Base-Base interactions energy: -369.589 where: short stacking energy: -189.943 Base-Backbone interact. energy: -1.968 local terms energy: -210.689857 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -56.605 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -49.313 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: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -641.791852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.791852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.791852 (E_RNA) where: Base-Base interactions energy: -410.093 where: short stacking energy: -214.883 Base-Backbone interact. energy: -1.512 local terms energy: -230.187044 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -54.708 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: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -498.916026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.916026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.916026 (E_RNA) where: Base-Base interactions energy: -308.118 where: short stacking energy: -154.150 Base-Backbone interact. energy: -0.173 local terms energy: -190.624619 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -26.005 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: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -424.622948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.622948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.622948 (E_RNA) where: Base-Base interactions energy: -245.417 where: short stacking energy: -140.663 Base-Backbone interact. energy: -1.443 local terms energy: -177.763269 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -29.396 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: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -362.350093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.350093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.350093 (E_RNA) where: Base-Base interactions energy: -217.420 where: short stacking energy: -119.529 Base-Backbone interact. energy: -0.955 local terms energy: -143.974254 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -14.606 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: 81 Temperature: 1.350000 Total energy: -220.834684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.834684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.834684 (E_RNA) where: Base-Base interactions energy: -87.676 where: short stacking energy: -66.570 Base-Backbone interact. energy: -0.884 local terms energy: -132.274977 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -0.641 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: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -823.326526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.326526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.326526 (E_RNA) where: Base-Base interactions energy: -557.556 where: short stacking energy: -250.258 Base-Backbone interact. energy: -2.715 local terms energy: -263.055834 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -69.563 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: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -839.545365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.545365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.545365 (E_RNA) where: Base-Base interactions energy: -577.599 where: short stacking energy: -236.456 Base-Backbone interact. energy: 0.469 local terms energy: -262.415698 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -73.388 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: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -839.905105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.905105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.905105 (E_RNA) where: Base-Base interactions energy: -584.527 where: short stacking energy: -250.827 Base-Backbone interact. energy: -0.776 local terms energy: -254.601906 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -61.814 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -74.268 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: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -725.496888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.496888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.496888 (E_RNA) where: Base-Base interactions energy: -492.955 where: short stacking energy: -202.512 Base-Backbone interact. energy: -2.243 local terms energy: -230.298291 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -58.178 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: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -619.593981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.593981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.593981 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -188.981 Base-Backbone interact. energy: -1.648 local terms energy: -223.111676 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -52.586 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: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -566.311840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.311840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.311840 (E_RNA) where: Base-Base interactions energy: -342.273 where: short stacking energy: -177.769 Base-Backbone interact. energy: -0.985 local terms energy: -223.053208 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -47.945 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: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -544.674193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.674193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.674193 (E_RNA) where: Base-Base interactions energy: -350.248 where: short stacking energy: -153.788 Base-Backbone interact. energy: -2.620 local terms energy: -191.806858 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -37.469 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: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -394.849050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.849050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.849050 (E_RNA) where: Base-Base interactions energy: -235.594 where: short stacking energy: -118.772 Base-Backbone interact. energy: -1.026 local terms energy: -158.229314 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -17.313 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: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -342.331234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.331234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.331234 (E_RNA) where: Base-Base interactions energy: -192.441 where: short stacking energy: -91.651 Base-Backbone interact. energy: 4.347 local terms energy: -154.237602 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -4.294 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: 82 Temperature: 1.350000 Total energy: -221.233535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.233535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.233535 (E_RNA) where: Base-Base interactions energy: -101.823 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.644 local terms energy: -118.767122 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -25.683 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: 83 Temperature: 0.900000 Total energy: -804.491520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.491520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.491520 (E_RNA) where: Base-Base interactions energy: -552.077 where: short stacking energy: -224.563 Base-Backbone interact. energy: -1.282 local terms energy: -251.132361 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -61.344 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: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -853.399317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.399317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.399317 (E_RNA) where: Base-Base interactions energy: -607.391 where: short stacking energy: -248.187 Base-Backbone interact. energy: -0.641 local terms energy: -245.367633 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -68.324 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: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -823.862983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.862983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.862983 (E_RNA) where: Base-Base interactions energy: -580.428 where: short stacking energy: -252.291 Base-Backbone interact. energy: -1.380 local terms energy: -242.055602 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -74.432 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: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -723.473270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.473270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.473270 (E_RNA) where: Base-Base interactions energy: -491.063 where: short stacking energy: -213.752 Base-Backbone interact. energy: -1.267 local terms energy: -231.143553 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -59.741 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: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -598.931218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.931218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.931218 (E_RNA) where: Base-Base interactions energy: -386.145 where: short stacking energy: -175.143 Base-Backbone interact. energy: 3.441 local terms energy: -216.227665 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -41.639 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: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -558.126354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.126354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.126354 (E_RNA) where: Base-Base interactions energy: -364.004 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.951 local terms energy: -193.171360 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -38.771 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: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -526.330441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.330441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.330441 (E_RNA) where: Base-Base interactions energy: -333.351 where: short stacking energy: -153.502 Base-Backbone interact. energy: 3.913 local terms energy: -196.892147 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -46.270 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -30.351 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: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -406.812935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.812935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.812935 (E_RNA) where: Base-Base interactions energy: -226.000 where: short stacking energy: -113.188 Base-Backbone interact. energy: -2.435 local terms energy: -178.378078 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -17.910 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: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -370.996573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.996573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.996573 (E_RNA) where: Base-Base interactions energy: -221.743 where: short stacking energy: -101.449 Base-Backbone interact. energy: 0.074 local terms energy: -149.326905 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -7.016 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: 83 Temperature: 1.350000 Total energy: -217.274342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.274342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.274342 (E_RNA) where: Base-Base interactions energy: -85.203 where: short stacking energy: -80.972 Base-Backbone interact. energy: 0.746 local terms energy: -132.817701 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -2.850 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: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -843.610321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.610321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.610321 (E_RNA) where: Base-Base interactions energy: -589.378 where: short stacking energy: -237.449 Base-Backbone interact. energy: 0.040 local terms energy: -254.271852 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -64.582 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: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -788.810112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.810112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.810112 (E_RNA) where: Base-Base interactions energy: -547.722 where: short stacking energy: -223.169 Base-Backbone interact. energy: -0.650 local terms energy: -240.437869 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -57.755 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: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -810.364386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.364386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.364386 (E_RNA) where: Base-Base interactions energy: -558.278 where: short stacking energy: -240.052 Base-Backbone interact. energy: 3.128 local terms energy: -255.215107 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -72.550 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: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -702.545844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.545844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.545844 (E_RNA) where: Base-Base interactions energy: -476.402 where: short stacking energy: -233.046 Base-Backbone interact. energy: -0.897 local terms energy: -225.246741 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -66.463 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: 84 Temperature: 1.100000 Total energy: -598.327983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.327983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.327983 (E_RNA) where: Base-Base interactions energy: -401.617 where: short stacking energy: -176.335 Base-Backbone interact. energy: 0.794 local terms energy: -197.505042 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -46.253 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -590.947722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.947722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.947722 (E_RNA) where: Base-Base interactions energy: -393.300 where: short stacking energy: -176.657 Base-Backbone interact. energy: -1.459 local terms energy: -196.188263 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -45.509 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: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -486.650381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.650381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.650381 (E_RNA) where: Base-Base interactions energy: -305.514 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.535 local terms energy: -180.602182 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -26.147 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: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -399.030039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.030039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.030039 (E_RNA) where: Base-Base interactions energy: -233.412 where: short stacking energy: -137.212 Base-Backbone interact. energy: 2.074 local terms energy: -167.692494 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -32.589 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -314.595375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.595375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.595375 (E_RNA) where: Base-Base interactions energy: -158.245 where: short stacking energy: -78.750 Base-Backbone interact. energy: -1.128 local terms energy: -155.221753 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -11.716 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: 84 Temperature: 1.350000 Total energy: -221.760344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.760344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.760344 (E_RNA) where: Base-Base interactions energy: -88.976 where: short stacking energy: -65.674 Base-Backbone interact. energy: -0.310 local terms energy: -132.473712 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: 5.609 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: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -855.008730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.008730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.008730 (E_RNA) where: Base-Base interactions energy: -588.851 where: short stacking energy: -236.306 Base-Backbone interact. energy: -1.979 local terms energy: -264.178140 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -56.572 flat angles C4'-P-C4' energy: -56.058 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -67.750 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -840.153308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.153308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.153308 (E_RNA) where: Base-Base interactions energy: -588.181 where: short stacking energy: -247.409 Base-Backbone interact. energy: -0.799 local terms energy: -251.173565 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -54.915 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -67.771 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: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -771.444833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.444833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.444833 (E_RNA) where: Base-Base interactions energy: -523.102 where: short stacking energy: -223.043 Base-Backbone interact. energy: -0.710 local terms energy: -247.633276 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -33.694 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: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -684.504143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.504143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.504143 (E_RNA) where: Base-Base interactions energy: -463.285 where: short stacking energy: -201.077 Base-Backbone interact. energy: -0.771 local terms energy: -220.448260 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -47.413 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: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -597.422999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.422999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.422999 (E_RNA) where: Base-Base interactions energy: -390.747 where: short stacking energy: -176.282 Base-Backbone interact. energy: -0.044 local terms energy: -206.632056 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -39.598 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: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -602.549870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.549870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.549870 (E_RNA) where: Base-Base interactions energy: -388.677 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.548 local terms energy: -213.324942 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -50.270 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: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -507.581422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.581422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.581422 (E_RNA) where: Base-Base interactions energy: -312.534 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.156 local terms energy: -194.890463 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -31.800 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: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -407.859993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.859993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.859993 (E_RNA) where: Base-Base interactions energy: -231.414 where: short stacking energy: -117.612 Base-Backbone interact. energy: -0.617 local terms energy: -175.828409 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -45.221 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -18.988 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: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -304.726699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.726699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.726699 (E_RNA) where: Base-Base interactions energy: -160.491 where: short stacking energy: -89.205 Base-Backbone interact. energy: -0.971 local terms energy: -143.264155 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -6.490 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: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -199.893058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.893058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.893058 (E_RNA) where: Base-Base interactions energy: -74.108 where: short stacking energy: -63.517 Base-Backbone interact. energy: -0.697 local terms energy: -125.088468 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: 10.468 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -856.166876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.166876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.166876 (E_RNA) where: Base-Base interactions energy: -601.748 where: short stacking energy: -249.444 Base-Backbone interact. energy: -0.575 local terms energy: -253.843326 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -71.271 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: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -848.797505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.797505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.797505 (E_RNA) where: Base-Base interactions energy: -585.147 where: short stacking energy: -236.623 Base-Backbone interact. energy: -0.752 local terms energy: -262.899151 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -66.339 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: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -755.899736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.899736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.899736 (E_RNA) where: Base-Base interactions energy: -521.583 where: short stacking energy: -223.823 Base-Backbone interact. energy: -1.515 local terms energy: -232.800988 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -59.874 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: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -703.009849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.009849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.009849 (E_RNA) where: Base-Base interactions energy: -480.494 where: short stacking energy: -213.430 Base-Backbone interact. energy: -0.659 local terms energy: -221.856395 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -55.180 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: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -629.869671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.869671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.869671 (E_RNA) where: Base-Base interactions energy: -412.506 where: short stacking energy: -188.978 Base-Backbone interact. energy: -1.510 local terms energy: -215.853396 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -44.691 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: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -574.874422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.874422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.874422 (E_RNA) where: Base-Base interactions energy: -351.209 where: short stacking energy: -180.895 Base-Backbone interact. energy: -1.527 local terms energy: -222.138581 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -49.429 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: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -496.553463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.553463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.553463 (E_RNA) where: Base-Base interactions energy: -307.031 where: short stacking energy: -147.567 Base-Backbone interact. energy: -0.980 local terms energy: -188.541861 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -30.158 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: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -414.010917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.010917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.010917 (E_RNA) where: Base-Base interactions energy: -240.693 where: short stacking energy: -119.677 Base-Backbone interact. energy: -1.033 local terms energy: -172.284693 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -22.010 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: 86 Temperature: 1.300000 Total energy: -313.114443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.114443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.114443 (E_RNA) where: Base-Base interactions energy: -175.571 where: short stacking energy: -99.842 Base-Backbone interact. energy: -0.444 local terms energy: -137.098954 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: -4.315 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: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -204.074704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.074704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.074704 (E_RNA) where: Base-Base interactions energy: -89.099 where: short stacking energy: -50.562 Base-Backbone interact. energy: 0.216 local terms energy: -115.192461 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: 9.407 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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -870.136222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.136222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.136222 (E_RNA) where: Base-Base interactions energy: -600.606 where: short stacking energy: -255.041 Base-Backbone interact. energy: 0.575 local terms energy: -270.105025 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -37.706 tors. eta vs tors. theta energy: -76.414 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: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -846.813415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.813415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.813415 (E_RNA) where: Base-Base interactions energy: -598.977 where: short stacking energy: -236.960 Base-Backbone interact. energy: 0.758 local terms energy: -248.595035 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -70.451 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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -744.691092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.691092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.691092 (E_RNA) where: Base-Base interactions energy: -485.355 where: short stacking energy: -223.285 Base-Backbone interact. energy: -0.657 local terms energy: -258.679088 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -68.113 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -713.567186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.567186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.567186 (E_RNA) where: Base-Base interactions energy: -481.690 where: short stacking energy: -202.459 Base-Backbone interact. energy: -0.699 local terms energy: -231.177388 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -59.360 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -638.047748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.047748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.047748 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -178.265 Base-Backbone interact. energy: -2.569 local terms energy: -213.369802 where: bonds (distance) C4'-P energy: -48.725 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -42.586 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: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -585.635376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.635376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.635376 (E_RNA) where: Base-Base interactions energy: -378.916 where: short stacking energy: -191.460 Base-Backbone interact. energy: -1.450 local terms energy: -205.269206 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -48.291 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: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -498.606617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.606617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.606617 (E_RNA) where: Base-Base interactions energy: -308.303 where: short stacking energy: -162.701 Base-Backbone interact. energy: -2.206 local terms energy: -188.097780 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -35.111 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: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -415.343032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.343032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.343032 (E_RNA) where: Base-Base interactions energy: -241.423 where: short stacking energy: -140.824 Base-Backbone interact. energy: -1.857 local terms energy: -172.062799 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -20.524 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -283.628140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.628140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.628140 (E_RNA) where: Base-Base interactions energy: -144.540 where: short stacking energy: -94.114 Base-Backbone interact. energy: -2.008 local terms energy: -137.080185 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -7.545 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: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -212.944006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.944006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.944006 (E_RNA) where: Base-Base interactions energy: -72.647 where: short stacking energy: -64.188 Base-Backbone interact. energy: 2.736 local terms energy: -143.033658 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: 2.497 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: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -865.017127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.017127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.017127 (E_RNA) where: Base-Base interactions energy: -610.740 where: short stacking energy: -263.238 Base-Backbone interact. energy: -0.763 local terms energy: -253.514304 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -77.735 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: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -833.718805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.718805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.718805 (E_RNA) where: Base-Base interactions energy: -572.923 where: short stacking energy: -240.098 Base-Backbone interact. energy: 1.038 local terms energy: -261.833853 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -57.688 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -76.822 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: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -755.946237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.946237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.946237 (E_RNA) where: Base-Base interactions energy: -514.150 where: short stacking energy: -215.304 Base-Backbone interact. energy: -1.299 local terms energy: -240.496849 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -37.922 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: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -721.400700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.400700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.400700 (E_RNA) where: Base-Base interactions energy: -491.713 where: short stacking energy: -201.912 Base-Backbone interact. energy: 0.911 local terms energy: -230.599113 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -54.066 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: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -639.315641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.315641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.315641 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -193.353 Base-Backbone interact. energy: -1.323 local terms energy: -215.673675 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -48.695 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: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -582.283722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283722 (E_RNA) where: Base-Base interactions energy: -383.855 where: short stacking energy: -195.341 Base-Backbone interact. energy: -2.328 local terms energy: -196.100720 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -40.757 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: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -513.456345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.456345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.456345 (E_RNA) where: Base-Base interactions energy: -321.149 where: short stacking energy: -154.097 Base-Backbone interact. energy: 2.850 local terms energy: -195.157265 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -41.509 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: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -394.404528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.404528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.404528 (E_RNA) where: Base-Base interactions energy: -235.212 where: short stacking energy: -125.050 Base-Backbone interact. energy: -2.011 local terms energy: -157.181712 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -20.034 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: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -249.368625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.368625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.368625 (E_RNA) where: Base-Base interactions energy: -102.948 where: short stacking energy: -63.082 Base-Backbone interact. energy: -0.223 local terms energy: -146.198126 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: 2.676 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: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -275.639203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.639203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.639203 (E_RNA) where: Base-Base interactions energy: -126.552 where: short stacking energy: -75.643 Base-Backbone interact. energy: 1.060 local terms energy: -150.147482 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -0.390 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: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -867.228169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.228169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.228169 (E_RNA) where: Base-Base interactions energy: -595.981 where: short stacking energy: -242.425 Base-Backbone interact. energy: -0.911 local terms energy: -270.335856 where: bonds (distance) C4'-P energy: -55.029 bonds (distance) P-C4' energy: -55.968 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -72.752 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: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -832.294421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.294421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.294421 (E_RNA) where: Base-Base interactions energy: -572.986 where: short stacking energy: -253.537 Base-Backbone interact. energy: -0.553 local terms energy: -258.756153 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -77.461 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: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -766.321567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.321567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.321567 (E_RNA) where: Base-Base interactions energy: -520.169 where: short stacking energy: -228.456 Base-Backbone interact. energy: -0.859 local terms energy: -245.293723 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -67.121 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: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -683.840237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.840237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.840237 (E_RNA) where: Base-Base interactions energy: -460.898 where: short stacking energy: -197.816 Base-Backbone interact. energy: -0.780 local terms energy: -222.162538 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -53.890 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: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -612.155134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.155134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.155134 (E_RNA) where: Base-Base interactions energy: -415.710 where: short stacking energy: -191.064 Base-Backbone interact. energy: -1.660 local terms energy: -194.785721 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -46.214 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: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -568.122028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.122028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.122028 (E_RNA) where: Base-Base interactions energy: -364.164 where: short stacking energy: -184.366 Base-Backbone interact. energy: -1.288 local terms energy: -202.669559 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -47.613 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: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -522.094519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.094519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.094519 (E_RNA) where: Base-Base interactions energy: -325.250 where: short stacking energy: -172.074 Base-Backbone interact. energy: -1.254 local terms energy: -195.590918 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -40.570 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: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -431.842788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.842788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.842788 (E_RNA) where: Base-Base interactions energy: -249.986 where: short stacking energy: -132.741 Base-Backbone interact. energy: 1.102 local terms energy: -182.958213 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -33.496 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: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -224.524459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.524459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.524459 (E_RNA) where: Base-Base interactions energy: -84.816 where: short stacking energy: -61.446 Base-Backbone interact. energy: 3.148 local terms energy: -142.857249 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -2.853 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: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -330.766862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.766862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.766862 (E_RNA) where: Base-Base interactions energy: -193.326 where: short stacking energy: -109.502 Base-Backbone interact. energy: -0.388 local terms energy: -137.052675 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -11.064 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: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -867.592159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.592159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.592159 (E_RNA) where: Base-Base interactions energy: -598.926 where: short stacking energy: -253.612 Base-Backbone interact. energy: -0.369 local terms energy: -268.297251 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -62.711 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -77.217 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: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -818.016595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.016595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.016595 (E_RNA) where: Base-Base interactions energy: -578.110 where: short stacking energy: -256.945 Base-Backbone interact. energy: -0.860 local terms energy: -239.045746 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -72.908 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: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -746.996632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.996632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.996632 (E_RNA) where: Base-Base interactions energy: -515.295 where: short stacking energy: -209.536 Base-Backbone interact. energy: -0.945 local terms energy: -230.756354 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -60.165 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: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -728.863626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.863626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.863626 (E_RNA) where: Base-Base interactions energy: -489.877 where: short stacking energy: -227.530 Base-Backbone interact. energy: -1.540 local terms energy: -237.446443 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -58.858 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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -620.660887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.660887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.660887 (E_RNA) where: Base-Base interactions energy: -416.661 where: short stacking energy: -200.992 Base-Backbone interact. energy: 0.318 local terms energy: -204.318040 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -47.962 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: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -550.185971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.185971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.185971 (E_RNA) where: Base-Base interactions energy: -356.851 where: short stacking energy: -180.760 Base-Backbone interact. energy: -0.707 local terms energy: -192.628516 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -44.384 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: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -457.248731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.248731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.248731 (E_RNA) where: Base-Base interactions energy: -266.412 where: short stacking energy: -140.501 Base-Backbone interact. energy: 1.434 local terms energy: -192.270736 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -31.160 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: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -487.360508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.360508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.360508 (E_RNA) where: Base-Base interactions energy: -307.711 where: short stacking energy: -147.479 Base-Backbone interact. energy: -0.784 local terms energy: -178.865259 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -29.574 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -341.517203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.517203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.517203 (E_RNA) where: Base-Base interactions energy: -180.801 where: short stacking energy: -93.474 Base-Backbone interact. energy: -1.543 local terms energy: -159.173834 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -3.711 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: 90 Temperature: 1.350000 Total energy: -203.035980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.035980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.035980 (E_RNA) where: Base-Base interactions energy: -70.446 where: short stacking energy: -33.762 Base-Backbone interact. energy: -0.252 local terms energy: -132.337677 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: 0.742 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: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -862.066269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.066269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.066269 (E_RNA) where: Base-Base interactions energy: -599.217 where: short stacking energy: -254.580 Base-Backbone interact. energy: -0.485 local terms energy: -262.363951 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -72.222 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: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -826.481289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.481289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.481289 (E_RNA) where: Base-Base interactions energy: -572.806 where: short stacking energy: -238.372 Base-Backbone interact. energy: -2.250 local terms energy: -251.425149 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -69.685 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: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -725.921427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.921427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.921427 (E_RNA) where: Base-Base interactions energy: -512.914 where: short stacking energy: -215.922 Base-Backbone interact. energy: 0.338 local terms energy: -213.345821 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -55.504 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: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -708.980897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.980897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.980897 (E_RNA) where: Base-Base interactions energy: -484.805 where: short stacking energy: -220.661 Base-Backbone interact. energy: -0.855 local terms energy: -223.320197 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -54.699 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -619.490469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.490469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.490469 (E_RNA) where: Base-Base interactions energy: -406.181 where: short stacking energy: -192.535 Base-Backbone interact. energy: -0.706 local terms energy: -212.603081 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -51.886 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: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -561.562446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.562446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.562446 (E_RNA) where: Base-Base interactions energy: -363.367 where: short stacking energy: -183.822 Base-Backbone interact. energy: -1.731 local terms energy: -196.463895 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -45.374 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: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -443.411574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.411574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.411574 (E_RNA) where: Base-Base interactions energy: -257.485 where: short stacking energy: -135.910 Base-Backbone interact. energy: -2.430 local terms energy: -183.496371 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -27.217 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: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -450.351582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.351582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.351582 (E_RNA) where: Base-Base interactions energy: -284.280 where: short stacking energy: -136.576 Base-Backbone interact. energy: 0.725 local terms energy: -166.796435 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -20.280 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: 91 Temperature: 1.300000 Total energy: -336.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.661358 (E_RNA) where: Base-Base interactions energy: -183.349 where: short stacking energy: -103.122 Base-Backbone interact. energy: -1.883 local terms energy: -151.429345 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -11.240 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: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -286.127726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.127726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.127726 (E_RNA) where: Base-Base interactions energy: -176.421 where: short stacking energy: -87.138 Base-Backbone interact. energy: 4.777 local terms energy: -114.483797 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: 1.328 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: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -871.383745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.383745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.383745 (E_RNA) where: Base-Base interactions energy: -609.073 where: short stacking energy: -256.533 Base-Backbone interact. energy: -0.642 local terms energy: -261.668006 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -36.343 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: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -827.673807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.673807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.673807 (E_RNA) where: Base-Base interactions energy: -567.887 where: short stacking energy: -243.134 Base-Backbone interact. energy: 2.548 local terms energy: -262.334038 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -78.985 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: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -768.789634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.789634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.789634 (E_RNA) where: Base-Base interactions energy: -526.554 where: short stacking energy: -218.589 Base-Backbone interact. energy: -0.692 local terms energy: -241.543020 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -57.349 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: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -755.779265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.779265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.779265 (E_RNA) where: Base-Base interactions energy: -524.157 where: short stacking energy: -234.700 Base-Backbone interact. energy: -1.323 local terms energy: -230.298970 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -60.715 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: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -599.976529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.976529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.976529 (E_RNA) where: Base-Base interactions energy: -374.679 where: short stacking energy: -178.756 Base-Backbone interact. energy: -1.918 local terms energy: -223.379443 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -47.207 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: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -558.548836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.548836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.548836 (E_RNA) where: Base-Base interactions energy: -357.341 where: short stacking energy: -175.972 Base-Backbone interact. energy: 0.794 local terms energy: -202.001214 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -45.503 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: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -516.635561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.635561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.635561 (E_RNA) where: Base-Base interactions energy: -316.708 where: short stacking energy: -146.347 Base-Backbone interact. energy: 0.241 local terms energy: -200.168728 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -33.936 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: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -414.884331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.884331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.884331 (E_RNA) where: Base-Base interactions energy: -241.548 where: short stacking energy: -125.167 Base-Backbone interact. energy: -0.778 local terms energy: -172.557596 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -33.204 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -329.779625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.779625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.779625 (E_RNA) where: Base-Base interactions energy: -158.576 where: short stacking energy: -89.832 Base-Backbone interact. energy: -1.353 local terms energy: -169.850467 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -56.417 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -30.883 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: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -286.163164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.163164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.163164 (E_RNA) where: Base-Base interactions energy: -155.890 where: short stacking energy: -94.280 Base-Backbone interact. energy: 0.821 local terms energy: -131.094787 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: 0.545 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: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -876.220212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.220212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.220212 (E_RNA) where: Base-Base interactions energy: -618.628 where: short stacking energy: -261.565 Base-Backbone interact. energy: 0.275 local terms energy: -257.867589 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -71.901 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: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -829.195830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.195830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.195830 (E_RNA) where: Base-Base interactions energy: -563.320 where: short stacking energy: -237.366 Base-Backbone interact. energy: -0.220 local terms energy: -265.656316 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -77.208 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: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -762.228050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.228050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.228050 (E_RNA) where: Base-Base interactions energy: -518.814 where: short stacking energy: -226.734 Base-Backbone interact. energy: 0.306 local terms energy: -243.719968 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -38.802 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -733.740552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.740552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.740552 (E_RNA) where: Base-Base interactions energy: -502.056 where: short stacking energy: -222.475 Base-Backbone interact. energy: -0.844 local terms energy: -230.840644 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -63.566 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: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -597.877573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.877573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.877573 (E_RNA) where: Base-Base interactions energy: -397.885 where: short stacking energy: -176.630 Base-Backbone interact. energy: -1.470 local terms energy: -198.522659 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -35.423 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: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -592.920318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.920318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.920318 (E_RNA) where: Base-Base interactions energy: -395.150 where: short stacking energy: -189.871 Base-Backbone interact. energy: -1.626 local terms energy: -196.144623 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -52.409 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: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -516.821119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.821119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.821119 (E_RNA) where: Base-Base interactions energy: -322.745 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.812 local terms energy: -193.264127 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -41.682 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: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -422.552268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.552268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.552268 (E_RNA) where: Base-Base interactions energy: -268.108 where: short stacking energy: -126.920 Base-Backbone interact. energy: -1.256 local terms energy: -153.187370 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -14.713 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: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -323.205644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.205644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.205644 (E_RNA) where: Base-Base interactions energy: -163.671 where: short stacking energy: -106.013 Base-Backbone interact. energy: -1.210 local terms energy: -158.324856 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -16.332 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: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -329.867939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.867939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.867939 (E_RNA) where: Base-Base interactions energy: -191.020 where: short stacking energy: -101.086 Base-Backbone interact. energy: 0.584 local terms energy: -139.432426 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -10.214 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: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -849.052537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.052537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.052537 (E_RNA) where: Base-Base interactions energy: -586.538 where: short stacking energy: -258.195 Base-Backbone interact. energy: 0.152 local terms energy: -262.666091 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -58.278 flat angles P-C4'-P energy: -41.411 tors. eta vs tors. theta energy: -77.406 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: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -873.211704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.211704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.211704 (E_RNA) where: Base-Base interactions energy: -606.145 where: short stacking energy: -254.630 Base-Backbone interact. energy: -0.115 local terms energy: -266.952151 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -58.127 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -73.163 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: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -763.588144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.588144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.588144 (E_RNA) where: Base-Base interactions energy: -519.365 where: short stacking energy: -240.548 Base-Backbone interact. energy: -0.482 local terms energy: -243.741527 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -67.623 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -734.964394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.964394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.964394 (E_RNA) where: Base-Base interactions energy: -492.822 where: short stacking energy: -204.325 Base-Backbone interact. energy: -0.149 local terms energy: -241.994065 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -54.207 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -59.168 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: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -672.775661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.775661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.775661 (E_RNA) where: Base-Base interactions energy: -447.687 where: short stacking energy: -207.640 Base-Backbone interact. energy: 1.887 local terms energy: -226.976362 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -59.706 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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -576.769789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.769789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.769789 (E_RNA) where: Base-Base interactions energy: -374.106 where: short stacking energy: -174.731 Base-Backbone interact. energy: -1.018 local terms energy: -201.645448 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -37.273 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: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -491.677502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.677502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.677502 (E_RNA) where: Base-Base interactions energy: -316.926 where: short stacking energy: -146.873 Base-Backbone interact. energy: -1.941 local terms energy: -172.810484 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -31.573 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: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -420.732580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.732580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.732580 (E_RNA) where: Base-Base interactions energy: -238.641 where: short stacking energy: -125.310 Base-Backbone interact. energy: -1.336 local terms energy: -180.756028 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -22.292 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: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -361.169460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.169460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.169460 (E_RNA) where: Base-Base interactions energy: -195.100 where: short stacking energy: -98.965 Base-Backbone interact. energy: 1.477 local terms energy: -167.545973 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -13.845 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: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -347.578025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.578025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.578025 (E_RNA) where: Base-Base interactions energy: -202.245 where: short stacking energy: -105.018 Base-Backbone interact. energy: -0.030 local terms energy: -145.302912 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -13.610 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: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -852.173121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.173121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.173121 (E_RNA) where: Base-Base interactions energy: -594.555 where: short stacking energy: -260.310 Base-Backbone interact. energy: -0.714 local terms energy: -256.903949 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -73.188 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: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -852.615231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.615231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.615231 (E_RNA) where: Base-Base interactions energy: -596.087 where: short stacking energy: -243.354 Base-Backbone interact. energy: -1.853 local terms energy: -254.675631 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -73.221 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: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -766.412508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.412508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.412508 (E_RNA) where: Base-Base interactions energy: -531.654 where: short stacking energy: -230.894 Base-Backbone interact. energy: 1.481 local terms energy: -236.239740 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -63.359 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: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -736.548186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.548186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.548186 (E_RNA) where: Base-Base interactions energy: -501.353 where: short stacking energy: -206.763 Base-Backbone interact. energy: -0.898 local terms energy: -234.297501 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -63.897 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: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -657.910306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.910306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.910306 (E_RNA) where: Base-Base interactions energy: -438.386 where: short stacking energy: -212.527 Base-Backbone interact. energy: -1.043 local terms energy: -218.481145 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -49.778 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -532.629405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.629405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.629405 (E_RNA) where: Base-Base interactions energy: -322.688 where: short stacking energy: -161.206 Base-Backbone interact. energy: 2.589 local terms energy: -212.531009 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -44.976 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: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -482.466538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.466538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.466538 (E_RNA) where: Base-Base interactions energy: -306.629 where: short stacking energy: -148.559 Base-Backbone interact. energy: -0.493 local terms energy: -175.345272 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -27.993 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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -404.448251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.448251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.448251 (E_RNA) where: Base-Base interactions energy: -225.253 where: short stacking energy: -126.596 Base-Backbone interact. energy: -0.824 local terms energy: -178.371114 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -18.938 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: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -396.200853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.200853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.200853 (E_RNA) where: Base-Base interactions energy: -228.129 where: short stacking energy: -123.564 Base-Backbone interact. energy: -0.638 local terms energy: -167.434127 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -27.825 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: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -368.891753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.891753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.891753 (E_RNA) where: Base-Base interactions energy: -206.412 where: short stacking energy: -112.475 Base-Backbone interact. energy: 0.634 local terms energy: -163.114159 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -12.480 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: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -865.524008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.524008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.524008 (E_RNA) where: Base-Base interactions energy: -603.502 where: short stacking energy: -243.474 Base-Backbone interact. energy: -0.625 local terms energy: -261.396899 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -68.571 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: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -835.049899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.049899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.049899 (E_RNA) where: Base-Base interactions energy: -587.862 where: short stacking energy: -251.755 Base-Backbone interact. energy: -1.166 local terms energy: -246.021425 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -57.936 flat angles P-C4'-P energy: -29.196 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: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -762.331268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.331268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.331268 (E_RNA) where: Base-Base interactions energy: -512.591 where: short stacking energy: -226.157 Base-Backbone interact. energy: -0.750 local terms energy: -248.990192 where: bonds (distance) C4'-P energy: -47.082 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -60.048 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: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -694.342619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.342619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.342619 (E_RNA) where: Base-Base interactions energy: -473.521 where: short stacking energy: -208.830 Base-Backbone interact. energy: -0.893 local terms energy: -219.927785 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -51.297 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: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -643.751427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.751427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.751427 (E_RNA) where: Base-Base interactions energy: -425.636 where: short stacking energy: -209.932 Base-Backbone interact. energy: -0.353 local terms energy: -217.762101 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -56.365 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: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -525.312311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.312311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.312311 (E_RNA) where: Base-Base interactions energy: -321.824 where: short stacking energy: -141.693 Base-Backbone interact. energy: -2.698 local terms energy: -200.790847 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -23.161 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: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -409.593000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.593000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.593000 (E_RNA) where: Base-Base interactions energy: -236.430 where: short stacking energy: -113.251 Base-Backbone interact. energy: -0.330 local terms energy: -172.832999 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -21.807 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: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -486.885702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.885702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.885702 (E_RNA) where: Base-Base interactions energy: -301.427 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.544 local terms energy: -184.914598 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -34.880 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: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -391.516645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.516645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.516645 (E_RNA) where: Base-Base interactions energy: -220.736 where: short stacking energy: -122.107 Base-Backbone interact. energy: -1.006 local terms energy: -169.774010 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -19.438 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: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -351.617875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.617875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.617875 (E_RNA) where: Base-Base interactions energy: -191.771 where: short stacking energy: -91.433 Base-Backbone interact. energy: 1.424 local terms energy: -161.270890 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -49.443 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -3.570 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: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -867.027845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.027845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.027845 (E_RNA) where: Base-Base interactions energy: -601.317 where: short stacking energy: -247.687 Base-Backbone interact. energy: -0.482 local terms energy: -265.229398 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -73.262 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: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -846.664602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.664602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.664602 (E_RNA) where: Base-Base interactions energy: -598.947 where: short stacking energy: -252.428 Base-Backbone interact. energy: 1.960 local terms energy: -249.677524 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -71.435 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: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -792.789829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.789829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.789829 (E_RNA) where: Base-Base interactions energy: -546.587 where: short stacking energy: -242.411 Base-Backbone interact. energy: -0.099 local terms energy: -246.103488 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -64.161 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: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -721.607266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.607266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.607266 (E_RNA) where: Base-Base interactions energy: -482.673 where: short stacking energy: -191.716 Base-Backbone interact. energy: -0.755 local terms energy: -238.179884 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -55.199 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -656.714722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.714722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.714722 (E_RNA) where: Base-Base interactions energy: -449.563 where: short stacking energy: -207.283 Base-Backbone interact. energy: 0.759 local terms energy: -207.911371 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -58.900 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: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -546.820628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.820628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.820628 (E_RNA) where: Base-Base interactions energy: -358.673 where: short stacking energy: -167.808 Base-Backbone interact. energy: 0.148 local terms energy: -188.295790 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -34.246 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: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -404.745816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.745816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.745816 (E_RNA) where: Base-Base interactions energy: -212.922 where: short stacking energy: -98.540 Base-Backbone interact. energy: 0.271 local terms energy: -192.094501 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -11.842 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: 97 Temperature: 1.250000 Total energy: -344.642494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.642494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.642494 (E_RNA) where: Base-Base interactions energy: -200.255 where: short stacking energy: -114.415 Base-Backbone interact. energy: 4.934 local terms energy: -149.320721 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -26.673 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: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -470.854636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.854636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.854636 (E_RNA) where: Base-Base interactions energy: -286.195 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.794 local terms energy: -183.866270 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -25.768 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: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -349.750500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.750500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.750500 (E_RNA) where: Base-Base interactions energy: -190.835 where: short stacking energy: -93.172 Base-Backbone interact. energy: -0.984 local terms energy: -157.931393 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -7.986 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: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -864.473181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.473181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.473181 (E_RNA) where: Base-Base interactions energy: -594.414 where: short stacking energy: -253.084 Base-Backbone interact. energy: -1.061 local terms energy: -268.997660 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -78.166 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: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -843.859719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.859719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.859719 (E_RNA) where: Base-Base interactions energy: -588.609 where: short stacking energy: -238.748 Base-Backbone interact. energy: -1.814 local terms energy: -253.436751 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -76.225 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: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -782.206759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.206759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.206759 (E_RNA) where: Base-Base interactions energy: -530.858 where: short stacking energy: -242.581 Base-Backbone interact. energy: -0.195 local terms energy: -251.153567 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -72.339 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: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -705.721987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.721987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.721987 (E_RNA) where: Base-Base interactions energy: -484.266 where: short stacking energy: -203.130 Base-Backbone interact. energy: 0.648 local terms energy: -222.104272 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -51.398 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: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -667.988635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.988635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.988635 (E_RNA) where: Base-Base interactions energy: -447.378 where: short stacking energy: -192.426 Base-Backbone interact. energy: -0.489 local terms energy: -220.121255 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -56.757 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -48.616 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: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -532.590232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.590232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.590232 (E_RNA) where: Base-Base interactions energy: -338.018 where: short stacking energy: -151.937 Base-Backbone interact. energy: -1.501 local terms energy: -193.071409 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -31.990 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: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -413.168977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.168977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.168977 (E_RNA) where: Base-Base interactions energy: -227.900 where: short stacking energy: -126.157 Base-Backbone interact. energy: -0.446 local terms energy: -184.823007 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -20.563 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: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -348.428648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.428648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.428648 (E_RNA) where: Base-Base interactions energy: -190.647 where: short stacking energy: -93.547 Base-Backbone interact. energy: 1.333 local terms energy: -159.114705 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -1.862 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: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -470.306912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.306912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.306912 (E_RNA) where: Base-Base interactions energy: -300.375 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.835 local terms energy: -169.096871 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -30.429 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: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -382.360979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.360979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.360979 (E_RNA) where: Base-Base interactions energy: -231.637 where: short stacking energy: -123.318 Base-Backbone interact. energy: 1.069 local terms energy: -151.792802 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -25.732 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: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -859.266933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.266933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.266933 (E_RNA) where: Base-Base interactions energy: -587.766 where: short stacking energy: -256.323 Base-Backbone interact. energy: -0.581 local terms energy: -270.920161 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -75.610 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: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -865.149621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.149621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.149621 (E_RNA) where: Base-Base interactions energy: -595.530 where: short stacking energy: -219.381 Base-Backbone interact. energy: -0.978 local terms energy: -268.642149 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -56.570 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -69.970 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: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -798.040800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.040800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.040800 (E_RNA) where: Base-Base interactions energy: -545.317 where: short stacking energy: -235.926 Base-Backbone interact. energy: -1.705 local terms energy: -251.019015 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -66.289 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: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -729.357753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.357753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.357753 (E_RNA) where: Base-Base interactions energy: -508.016 where: short stacking energy: -218.297 Base-Backbone interact. energy: -0.527 local terms energy: -220.815325 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -56.822 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: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -698.620302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.620302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.620302 (E_RNA) where: Base-Base interactions energy: -483.522 where: short stacking energy: -216.474 Base-Backbone interact. energy: -1.410 local terms energy: -213.688217 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -55.451 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: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -561.559300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.559300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.559300 (E_RNA) where: Base-Base interactions energy: -353.758 where: short stacking energy: -174.717 Base-Backbone interact. energy: 1.115 local terms energy: -208.916554 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -45.046 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: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -409.073267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.073267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.073267 (E_RNA) where: Base-Base interactions energy: -229.729 where: short stacking energy: -120.438 Base-Backbone interact. energy: -0.904 local terms energy: -178.441138 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -25.911 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: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -475.653401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.653401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.653401 (E_RNA) where: Base-Base interactions energy: -294.499 where: short stacking energy: -144.371 Base-Backbone interact. energy: -1.039 local terms energy: -180.115780 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -27.356 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: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -317.527542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.527542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.527542 (E_RNA) where: Base-Base interactions energy: -170.230 where: short stacking energy: -93.439 Base-Backbone interact. energy: -1.248 local terms energy: -146.049394 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -14.498 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: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -368.065947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.065947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.065947 (E_RNA) where: Base-Base interactions energy: -209.296 where: short stacking energy: -97.973 Base-Backbone interact. energy: 2.579 local terms energy: -161.349021 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -24.335 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -894.534338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.534338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.534338 (E_RNA) where: Base-Base interactions energy: -624.892 where: short stacking energy: -257.574 Base-Backbone interact. energy: -1.446 local terms energy: -268.196231 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -52.476 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -73.883 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: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -824.300836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.300836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.300836 (E_RNA) where: Base-Base interactions energy: -561.604 where: short stacking energy: -236.540 Base-Backbone interact. energy: -1.239 local terms energy: -261.458191 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -70.457 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: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -798.493793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.493793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.493793 (E_RNA) where: Base-Base interactions energy: -548.099 where: short stacking energy: -224.767 Base-Backbone interact. energy: -1.701 local terms energy: -248.694700 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -63.719 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: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -714.429089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.429089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.429089 (E_RNA) where: Base-Base interactions energy: -477.150 where: short stacking energy: -203.083 Base-Backbone interact. energy: -1.393 local terms energy: -235.886393 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -58.315 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -715.137932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.137932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.137932 (E_RNA) where: Base-Base interactions energy: -471.851 where: short stacking energy: -210.090 Base-Backbone interact. energy: -0.587 local terms energy: -242.699521 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -68.128 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: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -537.832738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.832738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.832738 (E_RNA) where: Base-Base interactions energy: -332.334 where: short stacking energy: -177.222 Base-Backbone interact. energy: -0.393 local terms energy: -205.105272 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -39.997 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: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -496.839768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.839768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.839768 (E_RNA) where: Base-Base interactions energy: -303.130 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.754 local terms energy: -192.955510 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -29.858 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: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -404.692937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.692937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.692937 (E_RNA) where: Base-Base interactions energy: -229.174 where: short stacking energy: -123.439 Base-Backbone interact. energy: -1.822 local terms energy: -173.697006 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -45.844 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -26.413 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: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -381.156409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.156409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.156409 (E_RNA) where: Base-Base interactions energy: -211.993 where: short stacking energy: -114.430 Base-Backbone interact. energy: -0.382 local terms energy: -168.780801 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -20.919 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: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -380.310945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.310945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.310945 (E_RNA) where: Base-Base interactions energy: -224.553 where: short stacking energy: -117.329 Base-Backbone interact. energy: -0.655 local terms energy: -155.102869 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -20.912 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: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -857.109944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.109944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.109944 (E_RNA) where: Base-Base interactions energy: -596.254 where: short stacking energy: -249.121 Base-Backbone interact. energy: 0.616 local terms energy: -261.472204 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -67.731 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: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -812.369336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.369336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.369336 (E_RNA) where: Base-Base interactions energy: -555.880 where: short stacking energy: -252.008 Base-Backbone interact. energy: 1.160 local terms energy: -257.649599 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -74.206 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: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -807.469138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.469138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.469138 (E_RNA) where: Base-Base interactions energy: -554.182 where: short stacking energy: -224.501 Base-Backbone interact. energy: -2.022 local terms energy: -251.265163 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -67.306 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: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -710.359116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.359116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.359116 (E_RNA) where: Base-Base interactions energy: -483.357 where: short stacking energy: -203.307 Base-Backbone interact. energy: 8.911 local terms energy: -235.913558 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -53.114 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: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -693.951660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.951660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.951660 (E_RNA) where: Base-Base interactions energy: -457.176 where: short stacking energy: -203.318 Base-Backbone interact. energy: -1.095 local terms energy: -235.681146 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -51.842 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: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -542.379237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.379237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.379237 (E_RNA) where: Base-Base interactions energy: -351.671 where: short stacking energy: -170.305 Base-Backbone interact. energy: 0.858 local terms energy: -191.566608 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -35.989 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: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -518.110688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.110688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.110688 (E_RNA) where: Base-Base interactions energy: -337.149 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.273 local terms energy: -180.689129 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -34.568 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: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -390.735427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.735427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.735427 (E_RNA) where: Base-Base interactions energy: -213.516 where: short stacking energy: -125.802 Base-Backbone interact. energy: -0.870 local terms energy: -176.349729 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -28.229 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: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -381.417073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.417073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.417073 (E_RNA) where: Base-Base interactions energy: -217.318 where: short stacking energy: -126.714 Base-Backbone interact. energy: -0.299 local terms energy: -163.799937 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -17.946 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: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -441.047800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.047800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.047800 (E_RNA) where: Base-Base interactions energy: -270.271 where: short stacking energy: -139.895 Base-Backbone interact. energy: -0.145 local terms energy: -170.632190 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -14.619 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: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -868.580547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.580547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.580547 (E_RNA) where: Base-Base interactions energy: -610.428 where: short stacking energy: -244.789 Base-Backbone interact. energy: -0.049 local terms energy: -258.103622 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -59.659 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -70.711 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: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -817.567976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.567976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.567976 (E_RNA) where: Base-Base interactions energy: -556.305 where: short stacking energy: -226.516 Base-Backbone interact. energy: -1.767 local terms energy: -259.495723 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -69.231 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: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -820.941209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.941209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.941209 (E_RNA) where: Base-Base interactions energy: -572.870 where: short stacking energy: -241.388 Base-Backbone interact. energy: 0.668 local terms energy: -248.739327 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -35.562 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: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -672.845990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.845990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.845990 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -202.997 Base-Backbone interact. energy: -3.277 local terms energy: -231.323881 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -49.956 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: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -709.860648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.860648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.860648 (E_RNA) where: Base-Base interactions energy: -481.467 where: short stacking energy: -220.346 Base-Backbone interact. energy: 3.986 local terms energy: -232.379569 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -58.739 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: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -521.542843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.542843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.542843 (E_RNA) where: Base-Base interactions energy: -330.450 where: short stacking energy: -158.832 Base-Backbone interact. energy: 0.045 local terms energy: -191.138374 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -36.033 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: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -518.801691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.801691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.801691 (E_RNA) where: Base-Base interactions energy: -323.731 where: short stacking energy: -153.941 Base-Backbone interact. energy: 1.319 local terms energy: -196.390286 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -34.982 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: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -429.817086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.817086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.817086 (E_RNA) where: Base-Base interactions energy: -250.990 where: short stacking energy: -134.050 Base-Backbone interact. energy: -1.315 local terms energy: -177.512456 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -26.012 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: 102 Temperature: 1.300000 Total energy: -354.551146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.551146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.551146 (E_RNA) where: Base-Base interactions energy: -205.170 where: short stacking energy: -104.473 Base-Backbone interact. energy: -1.025 local terms energy: -148.356434 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -16.973 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: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -373.910711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.910711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.910711 (E_RNA) where: Base-Base interactions energy: -225.916 where: short stacking energy: -118.550 Base-Backbone interact. energy: 2.657 local terms energy: -150.651784 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -13.859 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: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -868.965856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.965856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.965856 (E_RNA) where: Base-Base interactions energy: -604.332 where: short stacking energy: -255.253 Base-Backbone interact. energy: -1.703 local terms energy: -262.931337 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -36.461 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: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -822.707375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.707375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.707375 (E_RNA) where: Base-Base interactions energy: -571.030 where: short stacking energy: -237.314 Base-Backbone interact. energy: 2.454 local terms energy: -254.131183 where: bonds (distance) C4'-P energy: -54.542 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -67.497 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: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -804.956300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.956300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.956300 (E_RNA) where: Base-Base interactions energy: -543.185 where: short stacking energy: -230.838 Base-Backbone interact. energy: -1.016 local terms energy: -260.755240 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -74.442 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: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -726.490714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.490714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.490714 (E_RNA) where: Base-Base interactions energy: -481.477 where: short stacking energy: -226.218 Base-Backbone interact. energy: -1.971 local terms energy: -243.042336 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -44.439 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -61.325 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: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -690.204999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.204999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.204999 (E_RNA) where: Base-Base interactions energy: -458.695 where: short stacking energy: -194.549 Base-Backbone interact. energy: 1.096 local terms energy: -232.606525 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -49.118 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: 103 Temperature: 1.150000 Total energy: -596.050798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.050798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.050798 (E_RNA) where: Base-Base interactions energy: -398.195 where: short stacking energy: -173.472 Base-Backbone interact. energy: -1.185 local terms energy: -196.671458 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -33.546 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: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -508.415014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.415014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.415014 (E_RNA) where: Base-Base interactions energy: -324.028 where: short stacking energy: -155.742 Base-Backbone interact. energy: 1.329 local terms energy: -185.716319 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -41.516 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: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -423.002152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.002152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.002152 (E_RNA) where: Base-Base interactions energy: -266.404 where: short stacking energy: -134.743 Base-Backbone interact. energy: 1.995 local terms energy: -158.593592 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -20.477 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -376.756921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.756921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.756921 (E_RNA) where: Base-Base interactions energy: -234.634 where: short stacking energy: -125.933 Base-Backbone interact. energy: -1.144 local terms energy: -140.979130 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -23.639 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: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -343.942931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.942931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.942931 (E_RNA) where: Base-Base interactions energy: -203.922 where: short stacking energy: -93.026 Base-Backbone interact. energy: -0.960 local terms energy: -139.061395 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -6.512 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: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -863.761005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.761005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.761005 (E_RNA) where: Base-Base interactions energy: -602.104 where: short stacking energy: -235.100 Base-Backbone interact. energy: -0.569 local terms energy: -261.087736 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -43.613 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: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -810.380546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.380546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.380546 (E_RNA) where: Base-Base interactions energy: -569.539 where: short stacking energy: -249.994 Base-Backbone interact. energy: -1.024 local terms energy: -239.817733 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -69.272 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: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -810.431797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.431797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.431797 (E_RNA) where: Base-Base interactions energy: -566.139 where: short stacking energy: -238.045 Base-Backbone interact. energy: -1.487 local terms energy: -242.805771 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -76.056 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: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -748.769975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.769975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.769975 (E_RNA) where: Base-Base interactions energy: -499.469 where: short stacking energy: -233.521 Base-Backbone interact. energy: -0.583 local terms energy: -248.717952 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -54.376 flat angles P-C4'-P energy: -36.110 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: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -692.945240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.945240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.945240 (E_RNA) where: Base-Base interactions energy: -471.921 where: short stacking energy: -201.015 Base-Backbone interact. energy: -0.514 local terms energy: -220.510147 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -50.581 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: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -621.214154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.214154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.214154 (E_RNA) where: Base-Base interactions energy: -401.231 where: short stacking energy: -190.004 Base-Backbone interact. energy: 1.962 local terms energy: -221.944995 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -51.093 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: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -490.864054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.864054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.864054 (E_RNA) where: Base-Base interactions energy: -299.298 where: short stacking energy: -147.463 Base-Backbone interact. energy: 1.034 local terms energy: -192.599492 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -31.887 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: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -430.139002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.139002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.139002 (E_RNA) where: Base-Base interactions energy: -262.190 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.542 local terms energy: -167.407342 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -26.618 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -393.191624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.191624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.191624 (E_RNA) where: Base-Base interactions energy: -223.358 where: short stacking energy: -124.256 Base-Backbone interact. energy: -1.213 local terms energy: -168.620044 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -20.562 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: 104 Temperature: 1.350000 Total energy: -378.808930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.808930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.808930 (E_RNA) where: Base-Base interactions energy: -221.205 where: short stacking energy: -123.219 Base-Backbone interact. energy: 1.277 local terms energy: -158.880745 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -17.242 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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -864.243538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.243538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.243538 (E_RNA) where: Base-Base interactions energy: -608.341 where: short stacking energy: -250.242 Base-Backbone interact. energy: -0.542 local terms energy: -255.360036 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -69.332 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: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -836.860071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.860071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.860071 (E_RNA) where: Base-Base interactions energy: -580.107 where: short stacking energy: -243.325 Base-Backbone interact. energy: -0.283 local terms energy: -256.469323 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -73.705 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: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -785.655930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.655930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.655930 (E_RNA) where: Base-Base interactions energy: -544.099 where: short stacking energy: -240.196 Base-Backbone interact. energy: -1.658 local terms energy: -239.898345 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -65.966 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: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -726.518240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.518240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.518240 (E_RNA) where: Base-Base interactions energy: -473.680 where: short stacking energy: -217.673 Base-Backbone interact. energy: -0.895 local terms energy: -251.944063 where: bonds (distance) C4'-P energy: -53.269 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -57.900 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: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -704.464056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.464056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.464056 (E_RNA) where: Base-Base interactions energy: -469.481 where: short stacking energy: -212.535 Base-Backbone interact. energy: -2.210 local terms energy: -232.773510 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -55.195 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: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -603.525476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.525476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.525476 (E_RNA) where: Base-Base interactions energy: -399.657 where: short stacking energy: -184.668 Base-Backbone interact. energy: -1.231 local terms energy: -202.637421 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -50.298 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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -501.226961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.226961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.226961 (E_RNA) where: Base-Base interactions energy: -318.931 where: short stacking energy: -152.797 Base-Backbone interact. energy: -1.584 local terms energy: -180.712469 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -25.755 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: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -425.221718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.221718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.221718 (E_RNA) where: Base-Base interactions energy: -239.689 where: short stacking energy: -112.632 Base-Backbone interact. energy: 1.075 local terms energy: -186.607808 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -13.725 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: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -350.910466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.910466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.910466 (E_RNA) where: Base-Base interactions energy: -202.905 where: short stacking energy: -110.168 Base-Backbone interact. energy: 1.474 local terms energy: -149.479662 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -10.425 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: 105 Temperature: 1.350000 Total energy: -381.111728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.111728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.111728 (E_RNA) where: Base-Base interactions energy: -218.040 where: short stacking energy: -114.443 Base-Backbone interact. energy: -1.353 local terms energy: -161.718284 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -15.949 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: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -846.050174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.050174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.050174 (E_RNA) where: Base-Base interactions energy: -595.719 where: short stacking energy: -248.792 Base-Backbone interact. energy: 3.151 local terms energy: -253.482574 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -71.136 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: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -850.296948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.296948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.296948 (E_RNA) where: Base-Base interactions energy: -592.125 where: short stacking energy: -246.997 Base-Backbone interact. energy: -1.475 local terms energy: -256.697036 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -72.189 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: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -791.802538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.802538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.802538 (E_RNA) where: Base-Base interactions energy: -548.995 where: short stacking energy: -244.169 Base-Backbone interact. energy: -0.353 local terms energy: -242.454255 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -70.686 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: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -705.082960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.082960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.082960 (E_RNA) where: Base-Base interactions energy: -475.073 where: short stacking energy: -223.681 Base-Backbone interact. energy: -2.077 local terms energy: -227.932808 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -63.556 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: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -671.507312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.507312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.507312 (E_RNA) where: Base-Base interactions energy: -452.196 where: short stacking energy: -208.729 Base-Backbone interact. energy: 1.590 local terms energy: -220.901291 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -48.190 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: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -595.228368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.228368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.228368 (E_RNA) where: Base-Base interactions energy: -379.580 where: short stacking energy: -180.338 Base-Backbone interact. energy: -0.477 local terms energy: -215.171220 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.000 (S_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: 106 Temperature: 1.200000 Total energy: -481.699398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.699398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.699398 (E_RNA) where: Base-Base interactions energy: -310.041 where: short stacking energy: -146.286 Base-Backbone interact. energy: 0.024 local terms energy: -171.681967 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -32.549 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: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -368.254824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.254824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.254824 (E_RNA) where: Base-Base interactions energy: -182.460 where: short stacking energy: -94.452 Base-Backbone interact. energy: -1.509 local terms energy: -184.286521 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -12.353 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: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -416.015053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.015053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.015053 (E_RNA) where: Base-Base interactions energy: -271.075 where: short stacking energy: -128.728 Base-Backbone interact. energy: 0.438 local terms energy: -145.377706 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -18.895 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: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -353.927213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.927213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.927213 (E_RNA) where: Base-Base interactions energy: -191.041 where: short stacking energy: -94.060 Base-Backbone interact. energy: -0.013 local terms energy: -162.873345 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -3.887 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: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -845.970933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.970933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.970933 (E_RNA) where: Base-Base interactions energy: -576.573 where: short stacking energy: -251.607 Base-Backbone interact. energy: -0.378 local terms energy: -269.019791 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -76.616 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: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -829.672266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.672266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.672266 (E_RNA) where: Base-Base interactions energy: -579.087 where: short stacking energy: -240.502 Base-Backbone interact. energy: -1.716 local terms energy: -248.869264 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -69.147 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: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -793.582755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.582755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.582755 (E_RNA) where: Base-Base interactions energy: -556.824 where: short stacking energy: -252.816 Base-Backbone interact. energy: -0.151 local terms energy: -236.607233 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -63.776 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: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -713.381003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.381003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.381003 (E_RNA) where: Base-Base interactions energy: -469.893 where: short stacking energy: -230.390 Base-Backbone interact. energy: 0.260 local terms energy: -243.748621 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -62.761 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: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -703.109039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.109039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.109039 (E_RNA) where: Base-Base interactions energy: -469.236 where: short stacking energy: -219.709 Base-Backbone interact. energy: -0.842 local terms energy: -233.030957 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -62.351 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: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -612.918616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.918616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.918616 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -174.617 Base-Backbone interact. energy: 0.349 local terms energy: -195.674019 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -44.416 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: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -486.036649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.036649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.036649 (E_RNA) where: Base-Base interactions energy: -310.448 where: short stacking energy: -168.431 Base-Backbone interact. energy: 1.245 local terms energy: -176.833038 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -36.456 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: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -507.791430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.791430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.791430 (E_RNA) where: Base-Base interactions energy: -321.840 where: short stacking energy: -160.955 Base-Backbone interact. energy: 0.256 local terms energy: -186.207389 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -45.569 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: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -368.096621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.096621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.096621 (E_RNA) where: Base-Base interactions energy: -199.657 where: short stacking energy: -106.116 Base-Backbone interact. energy: -0.347 local terms energy: -168.093292 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -22.534 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: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -365.841790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.841790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.841790 (E_RNA) where: Base-Base interactions energy: -206.368 where: short stacking energy: -108.453 Base-Backbone interact. energy: 3.196 local terms energy: -162.670032 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -19.689 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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -861.286993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.286993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.286993 (E_RNA) where: Base-Base interactions energy: -610.523 where: short stacking energy: -230.997 Base-Backbone interact. energy: -3.032 local terms energy: -247.732219 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -68.712 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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -849.269143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.269143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.269143 (E_RNA) where: Base-Base interactions energy: -589.083 where: short stacking energy: -241.646 Base-Backbone interact. energy: -1.705 local terms energy: -258.480978 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -45.055 tors. eta vs tors. theta energy: -68.968 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: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -706.985221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.985221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.985221 (E_RNA) where: Base-Base interactions energy: -448.377 where: short stacking energy: -229.202 Base-Backbone interact. energy: -0.730 local terms energy: -257.878383 where: bonds (distance) C4'-P energy: -48.590 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -71.201 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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -776.145429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.145429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.145429 (E_RNA) where: Base-Base interactions energy: -527.702 where: short stacking energy: -232.727 Base-Backbone interact. energy: -0.411 local terms energy: -248.032339 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -67.064 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: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -699.694054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.694054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.694054 (E_RNA) where: Base-Base interactions energy: -465.228 where: short stacking energy: -211.394 Base-Backbone interact. energy: -0.781 local terms energy: -233.685477 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -67.140 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: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -612.544761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.544761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.544761 (E_RNA) where: Base-Base interactions energy: -400.313 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.582 local terms energy: -211.649294 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -43.128 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: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -533.021895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.021895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.021895 (E_RNA) where: Base-Base interactions energy: -337.304 where: short stacking energy: -158.487 Base-Backbone interact. energy: -1.754 local terms energy: -193.964365 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -37.580 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: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -482.274574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.274574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.274574 (E_RNA) where: Base-Base interactions energy: -292.334 where: short stacking energy: -144.947 Base-Backbone interact. energy: -0.473 local terms energy: -189.467940 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -27.082 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: 108 Temperature: 1.300000 Total energy: -364.652564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.652564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.652564 (E_RNA) where: Base-Base interactions energy: -218.877 where: short stacking energy: -121.077 Base-Backbone interact. energy: 1.943 local terms energy: -147.718014 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -9.943 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: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -353.776076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.776076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.776076 (E_RNA) where: Base-Base interactions energy: -213.363 where: short stacking energy: -108.364 Base-Backbone interact. energy: -0.978 local terms energy: -139.435454 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -4.298 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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -870.039247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.039247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.039247 (E_RNA) where: Base-Base interactions energy: -613.178 where: short stacking energy: -228.196 Base-Backbone interact. energy: 1.922 local terms energy: -258.783008 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -75.861 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: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -840.477913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.477913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.477913 (E_RNA) where: Base-Base interactions energy: -580.381 where: short stacking energy: -248.592 Base-Backbone interact. energy: -0.561 local terms energy: -259.536191 where: bonds (distance) C4'-P energy: -51.931 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -35.303 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: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -724.403184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.403184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.403184 (E_RNA) where: Base-Base interactions energy: -463.838 where: short stacking energy: -225.390 Base-Backbone interact. energy: -0.460 local terms energy: -260.105849 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -64.340 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: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -781.060650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.060650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.060650 (E_RNA) where: Base-Base interactions energy: -537.884 where: short stacking energy: -226.341 Base-Backbone interact. energy: -0.278 local terms energy: -242.898704 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -66.861 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: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -690.355222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.355222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.355222 (E_RNA) where: Base-Base interactions energy: -470.445 where: short stacking energy: -214.417 Base-Backbone interact. energy: -1.262 local terms energy: -218.647859 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -62.232 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: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -628.024188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.024188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.024188 (E_RNA) where: Base-Base interactions energy: -412.463 where: short stacking energy: -176.656 Base-Backbone interact. energy: -1.149 local terms energy: -214.411991 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -49.747 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: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -507.923675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.923675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.923675 (E_RNA) where: Base-Base interactions energy: -327.642 where: short stacking energy: -145.596 Base-Backbone interact. energy: -0.383 local terms energy: -179.898988 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -33.780 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: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -480.482297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.482297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.482297 (E_RNA) where: Base-Base interactions energy: -291.424 where: short stacking energy: -119.151 Base-Backbone interact. energy: -1.345 local terms energy: -187.713762 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -28.569 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: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -372.041737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.041737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.041737 (E_RNA) where: Base-Base interactions energy: -207.138 where: short stacking energy: -106.528 Base-Backbone interact. energy: -0.590 local terms energy: -164.313688 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -16.192 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: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -328.219454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.219454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.219454 (E_RNA) where: Base-Base interactions energy: -183.601 where: short stacking energy: -100.952 Base-Backbone interact. energy: -1.207 local terms energy: -143.411240 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -15.161 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: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -868.808293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.808293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.808293 (E_RNA) where: Base-Base interactions energy: -620.738 where: short stacking energy: -239.558 Base-Backbone interact. energy: -1.761 local terms energy: -246.308906 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -48.829 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -71.632 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: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -832.591767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.591767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.591767 (E_RNA) where: Base-Base interactions energy: -581.535 where: short stacking energy: -247.614 Base-Backbone interact. energy: -0.408 local terms energy: -250.648232 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -69.762 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: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -791.769515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.769515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.769515 (E_RNA) where: Base-Base interactions energy: -532.547 where: short stacking energy: -244.228 Base-Backbone interact. energy: -0.207 local terms energy: -259.014999 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -59.462 flat angles P-C4'-P energy: -37.343 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: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -704.325601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.325601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.325601 (E_RNA) where: Base-Base interactions energy: -459.217 where: short stacking energy: -224.850 Base-Backbone interact. energy: -0.824 local terms energy: -244.284049 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -64.279 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: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -626.828313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.828313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.828313 (E_RNA) where: Base-Base interactions energy: -400.112 where: short stacking energy: -188.867 Base-Backbone interact. energy: 0.354 local terms energy: -227.070541 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -44.350 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: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -617.006878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.006878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.006878 (E_RNA) where: Base-Base interactions energy: -398.669 where: short stacking energy: -181.126 Base-Backbone interact. energy: -1.152 local terms energy: -217.185383 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -48.958 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -43.646 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: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -493.379957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.379957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.379957 (E_RNA) where: Base-Base interactions energy: -284.838 where: short stacking energy: -138.005 Base-Backbone interact. energy: -0.578 local terms energy: -207.964039 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -30.610 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: 110 Temperature: 1.250000 Total energy: -474.488616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.488616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.488616 (E_RNA) where: Base-Base interactions energy: -279.887 where: short stacking energy: -131.744 Base-Backbone interact. energy: -0.674 local terms energy: -193.927764 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -34.123 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: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -372.081419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.081419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.081419 (E_RNA) where: Base-Base interactions energy: -224.930 where: short stacking energy: -112.786 Base-Backbone interact. energy: 0.374 local terms energy: -147.525127 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -19.443 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: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -377.494615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.494615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.494615 (E_RNA) where: Base-Base interactions energy: -214.906 where: short stacking energy: -110.734 Base-Backbone interact. energy: -1.482 local terms energy: -161.106203 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -10.953 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: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -861.892779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.892779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.892779 (E_RNA) where: Base-Base interactions energy: -616.024 where: short stacking energy: -255.437 Base-Backbone interact. energy: -1.592 local terms energy: -244.276954 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -58.341 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -69.336 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: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -815.238257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.238257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.238257 (E_RNA) where: Base-Base interactions energy: -549.839 where: short stacking energy: -263.879 Base-Backbone interact. energy: -1.742 local terms energy: -263.656811 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -76.133 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: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -819.950835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.950835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.950835 (E_RNA) where: Base-Base interactions energy: -564.136 where: short stacking energy: -255.760 Base-Backbone interact. energy: 5.360 local terms energy: -261.174823 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -73.188 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: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -714.959879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.959879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.959879 (E_RNA) where: Base-Base interactions energy: -467.545 where: short stacking energy: -240.814 Base-Backbone interact. energy: -0.591 local terms energy: -246.823848 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -67.433 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: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -634.182981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.182981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.182981 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -192.930 Base-Backbone interact. energy: -0.631 local terms energy: -210.515386 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -48.493 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: 111 Temperature: 1.150000 Total energy: -636.413185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.413185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.413185 (E_RNA) where: Base-Base interactions energy: -424.369 where: short stacking energy: -205.846 Base-Backbone interact. energy: 3.043 local terms energy: -215.086917 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -60.754 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: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -484.040484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.040484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.040484 (E_RNA) where: Base-Base interactions energy: -326.341 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.013 local terms energy: -157.686522 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -30.156 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: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -483.987828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.987828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.987828 (E_RNA) where: Base-Base interactions energy: -292.224 where: short stacking energy: -157.160 Base-Backbone interact. energy: 0.213 local terms energy: -191.977237 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -38.624 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: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -388.405636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.405636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.405636 (E_RNA) where: Base-Base interactions energy: -221.770 where: short stacking energy: -113.787 Base-Backbone interact. energy: -1.220 local terms energy: -165.415375 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -14.985 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: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -362.191159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.191159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.191159 (E_RNA) where: Base-Base interactions energy: -214.291 where: short stacking energy: -115.356 Base-Backbone interact. energy: 0.069 local terms energy: -147.969333 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -14.553 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: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -878.819699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.819699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.819699 (E_RNA) where: Base-Base interactions energy: -612.799 where: short stacking energy: -255.081 Base-Backbone interact. energy: -1.121 local terms energy: -264.899883 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -33.591 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: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -823.631383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.631383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.631383 (E_RNA) where: Base-Base interactions energy: -549.184 where: short stacking energy: -250.896 Base-Backbone interact. energy: -1.107 local terms energy: -273.340239 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -58.406 flat angles P-C4'-P energy: -40.830 tors. eta vs tors. theta energy: -69.154 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: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -821.180539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.180539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.180539 (E_RNA) where: Base-Base interactions energy: -572.671 where: short stacking energy: -237.862 Base-Backbone interact. energy: 3.360 local terms energy: -251.869721 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -71.169 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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -694.982597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.982597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.982597 (E_RNA) where: Base-Base interactions energy: -466.317 where: short stacking energy: -212.282 Base-Backbone interact. energy: -0.496 local terms energy: -228.169296 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -52.063 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: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -663.503533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.503533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.503533 (E_RNA) where: Base-Base interactions energy: -458.137 where: short stacking energy: -205.259 Base-Backbone interact. energy: -1.812 local terms energy: -203.555225 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -46.939 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: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -613.187634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.187634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.187634 (E_RNA) where: Base-Base interactions energy: -407.726 where: short stacking energy: -189.211 Base-Backbone interact. energy: 0.302 local terms energy: -205.764083 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -52.185 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: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -481.354062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.354062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.354062 (E_RNA) where: Base-Base interactions energy: -298.982 where: short stacking energy: -145.706 Base-Backbone interact. energy: -0.928 local terms energy: -181.444804 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -24.447 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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -457.050247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.050247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.050247 (E_RNA) where: Base-Base interactions energy: -289.007 where: short stacking energy: -124.774 Base-Backbone interact. energy: -0.634 local terms energy: -167.409752 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -26.663 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: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -332.401530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.401530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.401530 (E_RNA) where: Base-Base interactions energy: -181.261 where: short stacking energy: -94.169 Base-Backbone interact. energy: -0.279 local terms energy: -150.861361 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -14.099 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: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -335.614810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.614810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.614810 (E_RNA) where: Base-Base interactions energy: -201.295 where: short stacking energy: -83.383 Base-Backbone interact. energy: 0.604 local terms energy: -134.923753 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -0.992 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: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -870.162332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.162332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.162332 (E_RNA) where: Base-Base interactions energy: -608.270 where: short stacking energy: -246.025 Base-Backbone interact. energy: -0.353 local terms energy: -261.538643 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -57.621 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -76.755 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: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -841.649522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.649522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.649522 (E_RNA) where: Base-Base interactions energy: -586.141 where: short stacking energy: -251.066 Base-Backbone interact. energy: -0.191 local terms energy: -255.318037 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -49.722 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -34.110 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: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -815.426589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.426589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.426589 (E_RNA) where: Base-Base interactions energy: -559.922 where: short stacking energy: -251.314 Base-Backbone interact. energy: -2.123 local terms energy: -253.381460 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -33.972 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: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -738.742510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.742510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.742510 (E_RNA) where: Base-Base interactions energy: -493.712 where: short stacking energy: -219.096 Base-Backbone interact. energy: -0.367 local terms energy: -244.663540 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -62.313 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: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -645.457840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.457840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.457840 (E_RNA) where: Base-Base interactions energy: -423.783 where: short stacking energy: -193.492 Base-Backbone interact. energy: 0.708 local terms energy: -222.382966 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -56.175 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: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -583.406573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.406573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.406573 (E_RNA) where: Base-Base interactions energy: -399.641 where: short stacking energy: -187.072 Base-Backbone interact. energy: -1.810 local terms energy: -181.955729 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -39.280 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: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -506.665675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.665675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.665675 (E_RNA) where: Base-Base interactions energy: -305.784 where: short stacking energy: -161.573 Base-Backbone interact. energy: -1.744 local terms energy: -199.136852 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -46.462 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: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -484.454448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.454448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.454448 (E_RNA) where: Base-Base interactions energy: -314.929 where: short stacking energy: -145.284 Base-Backbone interact. energy: -1.817 local terms energy: -167.707879 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -25.414 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: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -322.980366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.980366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.980366 (E_RNA) where: Base-Base interactions energy: -176.056 where: short stacking energy: -105.912 Base-Backbone interact. energy: -1.522 local terms energy: -145.401654 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -6.014 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: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -323.296068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.296068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.296068 (E_RNA) where: Base-Base interactions energy: -182.228 where: short stacking energy: -96.062 Base-Backbone interact. energy: -0.030 local terms energy: -141.037836 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -5.911 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: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -855.384969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.384969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.384969 (E_RNA) where: Base-Base interactions energy: -582.239 where: short stacking energy: -249.102 Base-Backbone interact. energy: -1.690 local terms energy: -271.455147 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -73.920 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: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -847.697664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.697664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.697664 (E_RNA) where: Base-Base interactions energy: -590.296 where: short stacking energy: -244.430 Base-Backbone interact. energy: -0.618 local terms energy: -256.783215 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -55.192 flat angles C4'-P-C4' energy: -56.378 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -73.879 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: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -805.326938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.326938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.326938 (E_RNA) where: Base-Base interactions energy: -544.239 where: short stacking energy: -244.783 Base-Backbone interact. energy: -1.019 local terms energy: -260.068798 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -59.761 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -68.812 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: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -741.751159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.751159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.751159 (E_RNA) where: Base-Base interactions energy: -500.324 where: short stacking energy: -222.498 Base-Backbone interact. energy: -0.315 local terms energy: -241.111838 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -28.312 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: 114 Temperature: 1.100000 Total energy: -611.542763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.542763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.542763 (E_RNA) where: Base-Base interactions energy: -396.515 where: short stacking energy: -183.999 Base-Backbone interact. energy: -0.768 local terms energy: -214.259696 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -32.963 tors. eta vs tors. theta energy: -42.780 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: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -587.025157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.025157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.025157 (E_RNA) where: Base-Base interactions energy: -386.318 where: short stacking energy: -163.790 Base-Backbone interact. energy: 0.943 local terms energy: -201.649721 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -36.899 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: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -501.963607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.963607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.963607 (E_RNA) where: Base-Base interactions energy: -300.374 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.586 local terms energy: -201.003861 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -40.403 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -446.358057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.358057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.358057 (E_RNA) where: Base-Base interactions energy: -278.982 where: short stacking energy: -130.741 Base-Backbone interact. energy: -1.951 local terms energy: -165.424930 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -19.773 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: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -376.766218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.766218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.766218 (E_RNA) where: Base-Base interactions energy: -213.058 where: short stacking energy: -108.881 Base-Backbone interact. energy: -0.566 local terms energy: -163.142605 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -15.879 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: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -327.702437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.702437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.702437 (E_RNA) where: Base-Base interactions energy: -175.461 where: short stacking energy: -93.293 Base-Backbone interact. energy: -0.515 local terms energy: -151.725957 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -12.161 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: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -866.344749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.344749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.344749 (E_RNA) where: Base-Base interactions energy: -611.754 where: short stacking energy: -248.258 Base-Backbone interact. energy: -1.073 local terms energy: -253.517329 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -73.880 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: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -835.553721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.553721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.553721 (E_RNA) where: Base-Base interactions energy: -576.747 where: short stacking energy: -242.346 Base-Backbone interact. energy: -0.684 local terms energy: -258.122849 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -68.913 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: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -805.835919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.835919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.835919 (E_RNA) where: Base-Base interactions energy: -548.640 where: short stacking energy: -243.111 Base-Backbone interact. energy: 1.420 local terms energy: -258.616218 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -69.785 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: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -754.016468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.016468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.016468 (E_RNA) where: Base-Base interactions energy: -506.945 where: short stacking energy: -236.486 Base-Backbone interact. energy: -0.425 local terms energy: -246.646160 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -73.432 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: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -604.297263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.297263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.297263 (E_RNA) where: Base-Base interactions energy: -412.629 where: short stacking energy: -183.228 Base-Backbone interact. energy: 0.843 local terms energy: -192.511252 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -54.761 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: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -636.642232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.642232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.642232 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -197.640 Base-Backbone interact. energy: 5.382 local terms energy: -213.315537 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -56.145 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: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -502.708137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.708137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.708137 (E_RNA) where: Base-Base interactions energy: -304.751 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.425 local terms energy: -197.532209 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -43.189 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: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -445.390451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.390451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.390451 (E_RNA) where: Base-Base interactions energy: -263.551 where: short stacking energy: -142.647 Base-Backbone interact. energy: 1.243 local terms energy: -183.082680 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -34.781 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: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -352.879423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.879423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.879423 (E_RNA) where: Base-Base interactions energy: -187.790 where: short stacking energy: -95.085 Base-Backbone interact. energy: 0.763 local terms energy: -165.852826 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -16.308 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: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -333.370078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.370078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.370078 (E_RNA) where: Base-Base interactions energy: -185.067 where: short stacking energy: -88.827 Base-Backbone interact. energy: -1.057 local terms energy: -147.246727 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -6.632 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: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -864.212181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.212181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.212181 (E_RNA) where: Base-Base interactions energy: -607.214 where: short stacking energy: -253.835 Base-Backbone interact. energy: -2.213 local terms energy: -254.785149 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -74.308 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: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -836.215634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.215634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.215634 (E_RNA) where: Base-Base interactions energy: -578.913 where: short stacking energy: -245.768 Base-Backbone interact. energy: 0.203 local terms energy: -257.506184 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -77.204 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: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -801.532568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.532568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.532568 (E_RNA) where: Base-Base interactions energy: -557.821 where: short stacking energy: -241.765 Base-Backbone interact. energy: -0.922 local terms energy: -242.789623 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -38.531 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: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -752.853988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.853988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.853988 (E_RNA) where: Base-Base interactions energy: -495.382 where: short stacking energy: -227.482 Base-Backbone interact. energy: -0.435 local terms energy: -257.036831 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -71.190 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: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -636.721164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.721164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.721164 (E_RNA) where: Base-Base interactions energy: -419.906 where: short stacking energy: -195.301 Base-Backbone interact. energy: -0.279 local terms energy: -216.536211 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -48.813 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: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -564.754227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.754227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.754227 (E_RNA) where: Base-Base interactions energy: -367.120 where: short stacking energy: -179.914 Base-Backbone interact. energy: 3.321 local terms energy: -200.954703 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -36.249 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: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -461.247133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.247133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.247133 (E_RNA) where: Base-Base interactions energy: -275.558 where: short stacking energy: -136.136 Base-Backbone interact. energy: -1.201 local terms energy: -184.487728 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -27.275 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: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -510.464813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.464813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.464813 (E_RNA) where: Base-Base interactions energy: -312.620 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.559 local terms energy: -197.285993 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -38.905 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: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -370.377970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.377970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.377970 (E_RNA) where: Base-Base interactions energy: -203.175 where: short stacking energy: -97.775 Base-Backbone interact. energy: -0.625 local terms energy: -166.578416 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -14.788 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: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -342.147937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.147937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.147937 (E_RNA) where: Base-Base interactions energy: -195.044 where: short stacking energy: -98.472 Base-Backbone interact. energy: -0.619 local terms energy: -146.484929 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -14.897 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: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -867.855044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.855044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.855044 (E_RNA) where: Base-Base interactions energy: -606.031 where: short stacking energy: -255.464 Base-Backbone interact. energy: -0.690 local terms energy: -261.134319 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -58.092 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -73.794 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: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -835.689719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.689719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.689719 (E_RNA) where: Base-Base interactions energy: -578.431 where: short stacking energy: -264.633 Base-Backbone interact. energy: 0.462 local terms energy: -257.721381 where: bonds (distance) C4'-P energy: -51.398 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -73.160 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: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -801.134320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.134320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.134320 (E_RNA) where: Base-Base interactions energy: -558.691 where: short stacking energy: -246.021 Base-Backbone interact. energy: -0.038 local terms energy: -242.405213 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -66.265 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -720.596427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.596427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.596427 (E_RNA) where: Base-Base interactions energy: -488.658 where: short stacking energy: -213.842 Base-Backbone interact. energy: -1.236 local terms energy: -230.702836 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -64.329 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: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -652.278971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.278971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.278971 (E_RNA) where: Base-Base interactions energy: -447.152 where: short stacking energy: -199.968 Base-Backbone interact. energy: -1.507 local terms energy: -203.619949 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -48.845 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: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -472.119706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.119706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.119706 (E_RNA) where: Base-Base interactions energy: -289.899 where: short stacking energy: -147.249 Base-Backbone interact. energy: -0.539 local terms energy: -181.682188 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -24.132 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: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -547.717972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.717972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.717972 (E_RNA) where: Base-Base interactions energy: -366.181 where: short stacking energy: -152.724 Base-Backbone interact. energy: -2.710 local terms energy: -178.826208 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -32.431 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: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -468.206962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.206962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.206962 (E_RNA) where: Base-Base interactions energy: -275.518 where: short stacking energy: -142.254 Base-Backbone interact. energy: -1.862 local terms energy: -190.826845 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -38.347 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: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -330.376122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.376122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.376122 (E_RNA) where: Base-Base interactions energy: -185.921 where: short stacking energy: -108.418 Base-Backbone interact. energy: 0.014 local terms energy: -144.469807 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -17.653 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: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -355.528999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.528999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.528999 (E_RNA) where: Base-Base interactions energy: -210.709 where: short stacking energy: -107.632 Base-Backbone interact. energy: -0.933 local terms energy: -143.887798 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -15.464 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: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -845.395875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.395875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.395875 (E_RNA) where: Base-Base interactions energy: -575.469 where: short stacking energy: -266.319 Base-Backbone interact. energy: -0.102 local terms energy: -269.824798 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -59.270 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -75.678 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: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -846.404039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.404039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.404039 (E_RNA) where: Base-Base interactions energy: -590.242 where: short stacking energy: -249.976 Base-Backbone interact. energy: 0.583 local terms energy: -256.745742 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -37.111 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: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -809.339902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.339902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.339902 (E_RNA) where: Base-Base interactions energy: -557.220 where: short stacking energy: -223.126 Base-Backbone interact. energy: -0.827 local terms energy: -251.293256 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -33.838 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: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -759.196871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.196871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.196871 (E_RNA) where: Base-Base interactions energy: -502.528 where: short stacking energy: -229.654 Base-Backbone interact. energy: -0.677 local terms energy: -255.991708 where: bonds (distance) C4'-P energy: -55.017 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -35.877 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: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -641.534986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.534986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.534986 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -200.052 Base-Backbone interact. energy: -0.617 local terms energy: -207.039714 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -61.066 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: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -480.592451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.592451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.592451 (E_RNA) where: Base-Base interactions energy: -279.101 where: short stacking energy: -135.742 Base-Backbone interact. energy: -0.415 local terms energy: -201.077002 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -28.152 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: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -492.401373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.401373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.401373 (E_RNA) where: Base-Base interactions energy: -310.564 where: short stacking energy: -144.433 Base-Backbone interact. energy: 0.821 local terms energy: -182.658568 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -28.762 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: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -485.598551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.598551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.598551 (E_RNA) where: Base-Base interactions energy: -291.214 where: short stacking energy: -150.851 Base-Backbone interact. energy: 2.462 local terms energy: -196.846681 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -40.645 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: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -370.037607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.037607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.037607 (E_RNA) where: Base-Base interactions energy: -214.533 where: short stacking energy: -101.795 Base-Backbone interact. energy: 1.149 local terms energy: -156.653885 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -11.148 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: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -339.532875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.532875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.532875 (E_RNA) where: Base-Base interactions energy: -197.091 where: short stacking energy: -83.057 Base-Backbone interact. energy: 0.225 local terms energy: -142.666400 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -3.475 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: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -825.445005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.445005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.445005 (E_RNA) where: Base-Base interactions energy: -557.601 where: short stacking energy: -248.147 Base-Backbone interact. energy: -0.026 local terms energy: -267.817953 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -58.237 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -71.723 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: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -850.534996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.534996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.534996 (E_RNA) where: Base-Base interactions energy: -587.444 where: short stacking energy: -247.822 Base-Backbone interact. energy: -1.522 local terms energy: -261.568771 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -57.976 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -69.647 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: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -827.345108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.345108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.345108 (E_RNA) where: Base-Base interactions energy: -567.407 where: short stacking energy: -244.369 Base-Backbone interact. energy: -0.726 local terms energy: -259.212000 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -76.857 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -711.913967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.913967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.913967 (E_RNA) where: Base-Base interactions energy: -477.750 where: short stacking energy: -225.580 Base-Backbone interact. energy: -0.909 local terms energy: -233.255140 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -68.061 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: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -666.726446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.726446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.726446 (E_RNA) where: Base-Base interactions energy: -449.193 where: short stacking energy: -206.128 Base-Backbone interact. energy: 1.834 local terms energy: -219.368284 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -59.379 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: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -536.468392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.468392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.468392 (E_RNA) where: Base-Base interactions energy: -343.144 where: short stacking energy: -147.242 Base-Backbone interact. energy: -1.345 local terms energy: -191.979904 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -33.798 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: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -475.995682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.995682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.995682 (E_RNA) where: Base-Base interactions energy: -289.727 where: short stacking energy: -148.890 Base-Backbone interact. energy: 0.360 local terms energy: -186.628243 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -22.386 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: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -503.795922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.795922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.795922 (E_RNA) where: Base-Base interactions energy: -302.623 where: short stacking energy: -147.017 Base-Backbone interact. energy: -1.731 local terms energy: -199.442270 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -34.330 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: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -365.151736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.151736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.151736 (E_RNA) where: Base-Base interactions energy: -223.427 where: short stacking energy: -98.958 Base-Backbone interact. energy: 0.048 local terms energy: -141.772227 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -15.692 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: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -318.541230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.541230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.541230 (E_RNA) where: Base-Base interactions energy: -178.598 where: short stacking energy: -95.695 Base-Backbone interact. energy: 0.228 local terms energy: -140.170903 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -8.254 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: 120 Temperature: 0.900000 Total energy: -826.732535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.732535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.732535 (E_RNA) where: Base-Base interactions energy: -567.186 where: short stacking energy: -242.983 Base-Backbone interact. energy: -1.109 local terms energy: -258.437773 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -75.235 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: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -826.172424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.172424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.172424 (E_RNA) where: Base-Base interactions energy: -570.179 where: short stacking energy: -245.388 Base-Backbone interact. energy: -0.642 local terms energy: -255.351868 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -74.392 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: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -843.467397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.467397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.467397 (E_RNA) where: Base-Base interactions energy: -583.964 where: short stacking energy: -240.890 Base-Backbone interact. energy: -0.173 local terms energy: -259.330795 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -33.882 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: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -733.913469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.913469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.913469 (E_RNA) where: Base-Base interactions energy: -498.901 where: short stacking energy: -234.176 Base-Backbone interact. energy: -1.212 local terms energy: -233.800520 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -73.045 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: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -664.707748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.707748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.707748 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -188.609 Base-Backbone interact. energy: -1.828 local terms energy: -231.611226 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -50.933 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: 120 Temperature: 1.150000 Total energy: -567.459824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.459824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.459824 (E_RNA) where: Base-Base interactions energy: -369.866 where: short stacking energy: -169.927 Base-Backbone interact. energy: 0.443 local terms energy: -198.036245 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -30.043 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: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -506.871708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.871708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.871708 (E_RNA) where: Base-Base interactions energy: -321.393 where: short stacking energy: -152.432 Base-Backbone interact. energy: -1.033 local terms energy: -184.446137 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -30.550 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: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -467.359480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.359480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.359480 (E_RNA) where: Base-Base interactions energy: -280.703 where: short stacking energy: -140.881 Base-Backbone interact. energy: -0.428 local terms energy: -186.229462 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -29.048 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -382.716723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.716723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.716723 (E_RNA) where: Base-Base interactions energy: -220.212 where: short stacking energy: -113.946 Base-Backbone interact. energy: 3.258 local terms energy: -165.761973 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -52.279 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -15.238 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: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -335.100525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.100525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.100525 (E_RNA) where: Base-Base interactions energy: -190.974 where: short stacking energy: -116.322 Base-Backbone interact. energy: -1.102 local terms energy: -143.024178 where: bonds (distance) C4'-P energy: -34.755 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -18.818 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: 121 Temperature: 0.900000 Total energy: -827.440575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.440575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.440575 (E_RNA) where: Base-Base interactions energy: -563.974 where: short stacking energy: -251.924 Base-Backbone interact. energy: -1.359 local terms energy: -262.107764 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -42.093 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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -833.501992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.501992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.501992 (E_RNA) where: Base-Base interactions energy: -593.851 where: short stacking energy: -245.819 Base-Backbone interact. energy: 5.944 local terms energy: -245.594400 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -69.362 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: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -824.270230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.270230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.270230 (E_RNA) where: Base-Base interactions energy: -583.213 where: short stacking energy: -247.397 Base-Backbone interact. energy: -1.195 local terms energy: -239.862103 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -66.410 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: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -743.345454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.345454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.345454 (E_RNA) where: Base-Base interactions energy: -486.611 where: short stacking energy: -236.203 Base-Backbone interact. energy: -0.280 local terms energy: -256.454306 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -74.372 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: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -651.689251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.689251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.689251 (E_RNA) where: Base-Base interactions energy: -435.729 where: short stacking energy: -207.729 Base-Backbone interact. energy: -0.035 local terms energy: -215.925793 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -48.842 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -51.045 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: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -537.802173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.802173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.802173 (E_RNA) where: Base-Base interactions energy: -330.370 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.939 local terms energy: -206.493197 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -29.912 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: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -510.449194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.449194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.449194 (E_RNA) where: Base-Base interactions energy: -319.944 where: short stacking energy: -146.890 Base-Backbone interact. energy: -1.146 local terms energy: -189.359754 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -34.440 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: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -390.851452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.851452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.851452 (E_RNA) where: Base-Base interactions energy: -231.768 where: short stacking energy: -126.075 Base-Backbone interact. energy: -0.482 local terms energy: -158.601727 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -19.445 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: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -377.787247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.787247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.787247 (E_RNA) where: Base-Base interactions energy: -229.415 where: short stacking energy: -111.259 Base-Backbone interact. energy: -1.164 local terms energy: -147.208521 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -12.274 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: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -293.387027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.387027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.387027 (E_RNA) where: Base-Base interactions energy: -169.266 where: short stacking energy: -96.381 Base-Backbone interact. energy: -0.158 local terms energy: -123.962940 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -9.542 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: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -880.072975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.072975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.072975 (E_RNA) where: Base-Base interactions energy: -617.751 where: short stacking energy: -258.947 Base-Backbone interact. energy: 0.611 local terms energy: -262.932618 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -74.848 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: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -832.323855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.323855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.323855 (E_RNA) where: Base-Base interactions energy: -574.596 where: short stacking energy: -259.655 Base-Backbone interact. energy: 0.525 local terms energy: -258.252201 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -73.773 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: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -745.379985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.379985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.379985 (E_RNA) where: Base-Base interactions energy: -496.165 where: short stacking energy: -234.640 Base-Backbone interact. energy: -1.623 local terms energy: -247.592010 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -37.942 tors. eta vs tors. theta energy: -67.364 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: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -781.883260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.883260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.883260 (E_RNA) where: Base-Base interactions energy: -564.884 where: short stacking energy: -230.708 Base-Backbone interact. energy: -1.091 local terms energy: -215.908433 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -64.131 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: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -636.521764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.521764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.521764 (E_RNA) where: Base-Base interactions energy: -418.682 where: short stacking energy: -189.755 Base-Backbone interact. energy: -2.446 local terms energy: -215.393839 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -44.246 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: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -578.846418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.846418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.846418 (E_RNA) where: Base-Base interactions energy: -373.773 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.046 local terms energy: -205.027075 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -37.726 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: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -527.970231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.970231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.970231 (E_RNA) where: Base-Base interactions energy: -343.141 where: short stacking energy: -156.983 Base-Backbone interact. energy: -1.120 local terms energy: -183.709845 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -34.160 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: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -415.799026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.799026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.799026 (E_RNA) where: Base-Base interactions energy: -244.505 where: short stacking energy: -121.599 Base-Backbone interact. energy: -0.822 local terms energy: -170.471414 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -22.020 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: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -445.251324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.251324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.251324 (E_RNA) where: Base-Base interactions energy: -292.033 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.603 local terms energy: -152.615026 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -31.099 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: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -232.573866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.573866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.573866 (E_RNA) where: Base-Base interactions energy: -97.358 where: short stacking energy: -52.735 Base-Backbone interact. energy: -1.072 local terms energy: -134.143097 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: 3.506 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: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -874.087822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.087822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.087822 (E_RNA) where: Base-Base interactions energy: -616.360 where: short stacking energy: -264.534 Base-Backbone interact. energy: -0.963 local terms energy: -256.764566 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -60.662 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -73.710 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: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -816.476204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.476204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.476204 (E_RNA) where: Base-Base interactions energy: -554.256 where: short stacking energy: -240.284 Base-Backbone interact. energy: -0.386 local terms energy: -261.834572 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -72.154 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -748.016643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.016643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.016643 (E_RNA) where: Base-Base interactions energy: -495.496 where: short stacking energy: -233.863 Base-Backbone interact. energy: -0.415 local terms energy: -252.106101 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -72.708 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: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -798.669296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.669296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.669296 (E_RNA) where: Base-Base interactions energy: -545.902 where: short stacking energy: -242.733 Base-Backbone interact. energy: -0.210 local terms energy: -252.557470 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -69.869 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: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -681.702824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.702824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.702824 (E_RNA) where: Base-Base interactions energy: -463.696 where: short stacking energy: -200.054 Base-Backbone interact. energy: -0.594 local terms energy: -217.412642 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -51.201 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: 123 Temperature: 1.150000 Total energy: -560.893591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.893591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.893591 (E_RNA) where: Base-Base interactions energy: -358.239 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.707 local terms energy: -201.947397 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -36.738 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: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -510.443980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.443980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.443980 (E_RNA) where: Base-Base interactions energy: -337.139 where: short stacking energy: -174.252 Base-Backbone interact. energy: 0.900 local terms energy: -174.204732 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -43.260 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -35.165 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: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -469.971350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.971350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.971350 (E_RNA) where: Base-Base interactions energy: -304.917 where: short stacking energy: -154.161 Base-Backbone interact. energy: -0.508 local terms energy: -164.545883 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -33.798 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: 123 Temperature: 1.300000 Total energy: -384.099550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.099550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.099550 (E_RNA) where: Base-Base interactions energy: -218.230 where: short stacking energy: -129.273 Base-Backbone interact. energy: -0.966 local terms energy: -164.903330 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -21.347 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: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -214.743035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.743035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.743035 (E_RNA) where: Base-Base interactions energy: -83.167 where: short stacking energy: -57.354 Base-Backbone interact. energy: -1.031 local terms energy: -130.545133 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: 4.204 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: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -870.068924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.068924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.068924 (E_RNA) where: Base-Base interactions energy: -604.254 where: short stacking energy: -255.785 Base-Backbone interact. energy: 0.437 local terms energy: -266.251259 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -69.874 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: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -827.552896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.552896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.552896 (E_RNA) where: Base-Base interactions energy: -563.485 where: short stacking energy: -239.973 Base-Backbone interact. energy: 1.148 local terms energy: -265.215118 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -32.293 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: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -824.506977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.506977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.506977 (E_RNA) where: Base-Base interactions energy: -571.886 where: short stacking energy: -243.250 Base-Backbone interact. energy: 2.211 local terms energy: -254.831726 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -71.927 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: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -725.784359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.784359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.784359 (E_RNA) where: Base-Base interactions energy: -488.008 where: short stacking energy: -228.072 Base-Backbone interact. energy: -0.365 local terms energy: -237.410516 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -69.380 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: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -689.651218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.651218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.651218 (E_RNA) where: Base-Base interactions energy: -473.336 where: short stacking energy: -208.136 Base-Backbone interact. energy: -0.176 local terms energy: -216.138908 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -60.581 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: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -502.614553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.614553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.614553 (E_RNA) where: Base-Base interactions energy: -301.060 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.309 local terms energy: -201.245622 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -40.783 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: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -513.293801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.293801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.293801 (E_RNA) where: Base-Base interactions energy: -328.289 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.741 local terms energy: -184.264415 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -45.779 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: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -457.531938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.531938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.531938 (E_RNA) where: Base-Base interactions energy: -284.238 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.500 local terms energy: -172.793106 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -22.022 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: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -365.585268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.585268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.585268 (E_RNA) where: Base-Base interactions energy: -201.854 where: short stacking energy: -98.446 Base-Backbone interact. energy: 2.264 local terms energy: -165.995261 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -11.957 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: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -208.422790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.422790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.422790 (E_RNA) where: Base-Base interactions energy: -85.496 where: short stacking energy: -59.124 Base-Backbone interact. energy: 1.867 local terms energy: -124.794294 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: 7.578 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: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -869.793570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.793570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.793570 (E_RNA) where: Base-Base interactions energy: -602.104 where: short stacking energy: -250.171 Base-Backbone interact. energy: 0.390 local terms energy: -268.079494 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -71.725 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: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -828.462746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.462746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.462746 (E_RNA) where: Base-Base interactions energy: -571.088 where: short stacking energy: -241.908 Base-Backbone interact. energy: 1.608 local terms energy: -258.982690 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -73.154 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: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -801.231231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.231231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.231231 (E_RNA) where: Base-Base interactions energy: -573.262 where: short stacking energy: -246.368 Base-Backbone interact. energy: -0.202 local terms energy: -227.767262 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -70.567 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -713.939050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.939050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.939050 (E_RNA) where: Base-Base interactions energy: -461.467 where: short stacking energy: -207.382 Base-Backbone interact. energy: -1.392 local terms energy: -251.079404 where: bonds (distance) C4'-P energy: -56.168 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -58.722 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: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -690.628522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.628522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.628522 (E_RNA) where: Base-Base interactions energy: -451.267 where: short stacking energy: -215.029 Base-Backbone interact. energy: -0.812 local terms energy: -238.548897 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -65.495 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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -522.817293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.817293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.817293 (E_RNA) where: Base-Base interactions energy: -323.838 where: short stacking energy: -165.824 Base-Backbone interact. energy: -1.398 local terms energy: -197.581318 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -35.300 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: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -567.822015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.822015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.822015 (E_RNA) where: Base-Base interactions energy: -388.278 where: short stacking energy: -157.262 Base-Backbone interact. energy: -2.372 local terms energy: -177.172201 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -30.702 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: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -405.339447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.339447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.339447 (E_RNA) where: Base-Base interactions energy: -233.479 where: short stacking energy: -121.754 Base-Backbone interact. energy: 0.380 local terms energy: -172.240721 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -21.396 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: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -472.573081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.573081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.573081 (E_RNA) where: Base-Base interactions energy: -277.349 where: short stacking energy: -138.630 Base-Backbone interact. energy: -1.252 local terms energy: -193.971561 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -34.140 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: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -224.650098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.650098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.650098 (E_RNA) where: Base-Base interactions energy: -95.462 where: short stacking energy: -77.767 Base-Backbone interact. energy: -0.447 local terms energy: -128.741571 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: 11.298 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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -873.452295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.452295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.452295 (E_RNA) where: Base-Base interactions energy: -593.766 where: short stacking energy: -252.374 Base-Backbone interact. energy: -2.209 local terms energy: -277.476957 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -78.845 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: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -831.065066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.065066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.065066 (E_RNA) where: Base-Base interactions energy: -573.816 where: short stacking energy: -246.425 Base-Backbone interact. energy: -1.330 local terms energy: -255.919743 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -71.161 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: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -840.273338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.273338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.273338 (E_RNA) where: Base-Base interactions energy: -597.989 where: short stacking energy: -258.806 Base-Backbone interact. energy: 0.917 local terms energy: -243.201738 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -69.724 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: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -651.945183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.945183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.945183 (E_RNA) where: Base-Base interactions energy: -436.429 where: short stacking energy: -198.745 Base-Backbone interact. energy: 0.964 local terms energy: -216.480669 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -42.726 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: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -714.428507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.428507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.428507 (E_RNA) where: Base-Base interactions energy: -464.901 where: short stacking energy: -208.952 Base-Backbone interact. energy: -0.066 local terms energy: -249.461665 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -67.430 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: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -532.425659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.425659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.425659 (E_RNA) where: Base-Base interactions energy: -340.145 where: short stacking energy: -178.983 Base-Backbone interact. energy: 0.904 local terms energy: -193.184753 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -523.824404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.824404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.824404 (E_RNA) where: Base-Base interactions energy: -316.644 where: short stacking energy: -137.431 Base-Backbone interact. energy: 0.268 local terms energy: -207.448219 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -38.788 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: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -394.900267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.900267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.900267 (E_RNA) where: Base-Base interactions energy: -223.056 where: short stacking energy: -106.465 Base-Backbone interact. energy: -0.562 local terms energy: -171.282532 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -16.226 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: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -463.096939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.096939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.096939 (E_RNA) where: Base-Base interactions energy: -284.883 where: short stacking energy: -130.029 Base-Backbone interact. energy: -1.193 local terms energy: -177.020658 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -25.988 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: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -229.583915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.583915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.583915 (E_RNA) where: Base-Base interactions energy: -87.330 where: short stacking energy: -82.295 Base-Backbone interact. energy: -0.932 local terms energy: -141.321504 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -5.052 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: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -875.674713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.674713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.674713 (E_RNA) where: Base-Base interactions energy: -613.386 where: short stacking energy: -248.916 Base-Backbone interact. energy: -1.355 local terms energy: -260.933447 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -57.568 flat angles C4'-P-C4' energy: -50.105 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -75.101 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: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -843.779749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.779749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.779749 (E_RNA) where: Base-Base interactions energy: -593.220 where: short stacking energy: -260.192 Base-Backbone interact. energy: -2.294 local terms energy: -248.266409 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -75.176 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: 127 Temperature: 1.000000 Total energy: -786.995686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.995686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.995686 (E_RNA) where: Base-Base interactions energy: -542.690 where: short stacking energy: -251.477 Base-Backbone interact. energy: -0.306 local terms energy: -243.999085 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -55.577 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -69.306 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -715.749820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.749820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.749820 (E_RNA) where: Base-Base interactions energy: -484.446 where: short stacking energy: -232.762 Base-Backbone interact. energy: 0.600 local terms energy: -231.903511 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -65.780 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: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -646.043976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.043976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.043976 (E_RNA) where: Base-Base interactions energy: -429.977 where: short stacking energy: -192.159 Base-Backbone interact. energy: -0.332 local terms energy: -215.735303 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -42.105 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: 127 Temperature: 1.150000 Total energy: -552.516169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.516169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.516169 (E_RNA) where: Base-Base interactions energy: -350.758 where: short stacking energy: -173.554 Base-Backbone interact. energy: -1.447 local terms energy: -200.311191 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -38.467 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: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -505.237402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.237402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.237402 (E_RNA) where: Base-Base interactions energy: -315.584 where: short stacking energy: -176.364 Base-Backbone interact. energy: -1.415 local terms energy: -188.238344 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -47.352 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: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -523.645796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.645796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.645796 (E_RNA) where: Base-Base interactions energy: -319.965 where: short stacking energy: -147.613 Base-Backbone interact. energy: -1.469 local terms energy: -202.212446 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -43.914 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: 127 Temperature: 1.300000 Total energy: -403.586484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.586484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.586484 (E_RNA) where: Base-Base interactions energy: -222.411 where: short stacking energy: -134.178 Base-Backbone interact. energy: -0.472 local terms energy: -180.704073 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -25.953 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: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -215.458501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.458501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.458501 (E_RNA) where: Base-Base interactions energy: -82.984 where: short stacking energy: -61.460 Base-Backbone interact. energy: -0.831 local terms energy: -131.643483 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: 6.323 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: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -867.658182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.658182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.658182 (E_RNA) where: Base-Base interactions energy: -602.465 where: short stacking energy: -234.930 Base-Backbone interact. energy: -2.183 local terms energy: -263.010984 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -70.591 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: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -821.825055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.825055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.825055 (E_RNA) where: Base-Base interactions energy: -567.360 where: short stacking energy: -251.768 Base-Backbone interact. energy: -0.541 local terms energy: -253.923676 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -73.197 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: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -785.999404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.999404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.999404 (E_RNA) where: Base-Base interactions energy: -543.363 where: short stacking energy: -238.400 Base-Backbone interact. energy: 0.525 local terms energy: -243.160961 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -64.911 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: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -720.953085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.953085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.953085 (E_RNA) where: Base-Base interactions energy: -471.633 where: short stacking energy: -223.692 Base-Backbone interact. energy: -0.441 local terms energy: -248.879073 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -67.496 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: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -659.799449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.799449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.799449 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -198.072 Base-Backbone interact. energy: -1.343 local terms energy: -225.099457 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -49.423 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: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -529.254114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.254114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.254114 (E_RNA) where: Base-Base interactions energy: -331.398 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.544 local terms energy: -197.312424 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -40.429 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: 128 Temperature: 1.200000 Total energy: -541.508720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.508720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.508720 (E_RNA) where: Base-Base interactions energy: -341.373 where: short stacking energy: -180.447 Base-Backbone interact. energy: -0.165 local terms energy: -199.971013 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -43.481 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: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -491.046770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.046770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.046770 (E_RNA) where: Base-Base interactions energy: -306.695 where: short stacking energy: -145.204 Base-Backbone interact. energy: -0.281 local terms energy: -184.070859 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -37.238 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: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -412.601041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.601041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.601041 (E_RNA) where: Base-Base interactions energy: -239.790 where: short stacking energy: -125.311 Base-Backbone interact. energy: -1.394 local terms energy: -171.417017 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -22.782 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: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -223.612842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.612842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.612842 (E_RNA) where: Base-Base interactions energy: -96.350 where: short stacking energy: -73.242 Base-Backbone interact. energy: -0.423 local terms energy: -126.840246 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: 4.626 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: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -880.448806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.448806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.448806 (E_RNA) where: Base-Base interactions energy: -616.888 where: short stacking energy: -263.482 Base-Backbone interact. energy: -0.666 local terms energy: -262.894527 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -72.547 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: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -813.891170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.891170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.891170 (E_RNA) where: Base-Base interactions energy: -555.565 where: short stacking energy: -243.021 Base-Backbone interact. energy: -1.775 local terms energy: -256.551145 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -53.457 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -74.219 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: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -818.799124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.799124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.799124 (E_RNA) where: Base-Base interactions energy: -558.716 where: short stacking energy: -244.513 Base-Backbone interact. energy: -0.608 local terms energy: -259.474800 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -76.733 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: 129 Temperature: 1.050000 Total energy: -676.536066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.536066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.536066 (E_RNA) where: Base-Base interactions energy: -444.320 where: short stacking energy: -197.187 Base-Backbone interact. energy: -1.596 local terms energy: -230.619943 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -52.621 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: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -684.347193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.347193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.347193 (E_RNA) where: Base-Base interactions energy: -445.229 where: short stacking energy: -215.449 Base-Backbone interact. energy: 0.205 local terms energy: -239.322537 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -61.069 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: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -528.734282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.734282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.734282 (E_RNA) where: Base-Base interactions energy: -331.883 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.796 local terms energy: -196.055193 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -35.428 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -614.849198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.849198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.849198 (E_RNA) where: Base-Base interactions energy: -397.733 where: short stacking energy: -197.207 Base-Backbone interact. energy: -0.357 local terms energy: -216.758794 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -56.832 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: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -452.202513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.202513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.202513 (E_RNA) where: Base-Base interactions energy: -262.622 where: short stacking energy: -136.289 Base-Backbone interact. energy: -1.988 local terms energy: -187.593033 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -28.981 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: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -454.767093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.767093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.767093 (E_RNA) where: Base-Base interactions energy: -288.891 where: short stacking energy: -130.180 Base-Backbone interact. energy: -0.977 local terms energy: -164.898669 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -25.856 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: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -219.678514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.678514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.678514 (E_RNA) where: Base-Base interactions energy: -89.522 where: short stacking energy: -64.853 Base-Backbone interact. energy: -0.604 local terms energy: -129.551863 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -0.684 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: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -863.080835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.080835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.080835 (E_RNA) where: Base-Base interactions energy: -599.636 where: short stacking energy: -254.011 Base-Backbone interact. energy: -0.519 local terms energy: -262.925366 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -72.612 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: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -821.923650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.923650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.923650 (E_RNA) where: Base-Base interactions energy: -569.472 where: short stacking energy: -248.804 Base-Backbone interact. energy: 0.863 local terms energy: -253.313938 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -71.563 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: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -827.952893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.952893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.952893 (E_RNA) where: Base-Base interactions energy: -576.374 where: short stacking energy: -255.520 Base-Backbone interact. energy: -0.741 local terms energy: -250.837569 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -79.342 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -685.952528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.952528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.952528 (E_RNA) where: Base-Base interactions energy: -475.170 where: short stacking energy: -215.856 Base-Backbone interact. energy: -0.545 local terms energy: -210.236960 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -46.954 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: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -683.804630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.804630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.804630 (E_RNA) where: Base-Base interactions energy: -455.816 where: short stacking energy: -213.557 Base-Backbone interact. energy: -1.571 local terms energy: -226.417867 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -59.726 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: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -533.588645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.588645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.588645 (E_RNA) where: Base-Base interactions energy: -328.305 where: short stacking energy: -159.659 Base-Backbone interact. energy: 0.239 local terms energy: -205.522605 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -40.392 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: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -570.081535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.081535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.081535 (E_RNA) where: Base-Base interactions energy: -355.491 where: short stacking energy: -179.724 Base-Backbone interact. energy: -0.590 local terms energy: -214.000876 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -47.628 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: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -455.409122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.409122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.409122 (E_RNA) where: Base-Base interactions energy: -271.406 where: short stacking energy: -132.626 Base-Backbone interact. energy: -0.451 local terms energy: -183.552500 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -26.662 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: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -432.051780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.051780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.051780 (E_RNA) where: Base-Base interactions energy: -274.163 where: short stacking energy: -128.819 Base-Backbone interact. energy: 0.452 local terms energy: -158.340672 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -25.461 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: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -209.479571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.479571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.479571 (E_RNA) where: Base-Base interactions energy: -75.888 where: short stacking energy: -67.773 Base-Backbone interact. energy: 0.396 local terms energy: -133.987997 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: 3.914 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: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -883.063027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.063027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.063027 (E_RNA) where: Base-Base interactions energy: -634.261 where: short stacking energy: -250.494 Base-Backbone interact. energy: -1.826 local terms energy: -246.975377 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -70.960 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: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -833.808035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.808035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.808035 (E_RNA) where: Base-Base interactions energy: -587.995 where: short stacking energy: -259.876 Base-Backbone interact. energy: -0.532 local terms energy: -245.280236 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -69.697 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: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -836.085733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.085733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.085733 (E_RNA) where: Base-Base interactions energy: -585.000 where: short stacking energy: -255.648 Base-Backbone interact. energy: -1.734 local terms energy: -249.351181 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -69.867 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: 131 Temperature: 1.050000 Total energy: -713.191684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.191684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.191684 (E_RNA) where: Base-Base interactions energy: -467.442 where: short stacking energy: -229.234 Base-Backbone interact. energy: -1.617 local terms energy: -244.133351 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -41.920 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: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -652.333339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.333339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.333339 (E_RNA) where: Base-Base interactions energy: -446.105 where: short stacking energy: -197.120 Base-Backbone interact. energy: -0.045 local terms energy: -206.183134 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -48.709 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: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -602.314700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.314700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.314700 (E_RNA) where: Base-Base interactions energy: -381.648 where: short stacking energy: -194.577 Base-Backbone interact. energy: -0.432 local terms energy: -220.234847 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -56.709 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: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -492.618172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.618172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.618172 (E_RNA) where: Base-Base interactions energy: -311.132 where: short stacking energy: -141.548 Base-Backbone interact. energy: 2.780 local terms energy: -184.266493 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -30.127 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: 131 Temperature: 1.250000 Total energy: -460.595762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.595762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.595762 (E_RNA) where: Base-Base interactions energy: -294.906 where: short stacking energy: -139.295 Base-Backbone interact. energy: -0.753 local terms energy: -164.936984 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -28.574 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: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -418.254616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.254616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.254616 (E_RNA) where: Base-Base interactions energy: -245.791 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.026 local terms energy: -172.438219 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -16.436 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: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -232.376301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.376301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.376301 (E_RNA) where: Base-Base interactions energy: -81.314 where: short stacking energy: -78.599 Base-Backbone interact. energy: -0.765 local terms energy: -150.296837 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: 0.146 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: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -859.215625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.215625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.215625 (E_RNA) where: Base-Base interactions energy: -588.125 where: short stacking energy: -253.679 Base-Backbone interact. energy: -1.385 local terms energy: -269.704871 where: bonds (distance) C4'-P energy: -54.168 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -71.129 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: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -853.873740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.873740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.873740 (E_RNA) where: Base-Base interactions energy: -594.404 where: short stacking energy: -240.309 Base-Backbone interact. energy: 1.058 local terms energy: -260.527697 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -71.825 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: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -802.689833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.689833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.689833 (E_RNA) where: Base-Base interactions energy: -546.614 where: short stacking energy: -236.842 Base-Backbone interact. energy: -0.865 local terms energy: -255.211140 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -67.901 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: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -707.186199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.186199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.186199 (E_RNA) where: Base-Base interactions energy: -454.893 where: short stacking energy: -230.240 Base-Backbone interact. energy: -0.742 local terms energy: -251.551101 where: bonds (distance) C4'-P energy: -54.907 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -48.162 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -65.531 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: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -660.571504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.571504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.571504 (E_RNA) where: Base-Base interactions energy: -439.329 where: short stacking energy: -203.926 Base-Backbone interact. energy: 0.602 local terms energy: -221.844021 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -50.063 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: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -564.789568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.789568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.789568 (E_RNA) where: Base-Base interactions energy: -361.190 where: short stacking energy: -178.159 Base-Backbone interact. energy: -2.594 local terms energy: -201.005426 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -52.192 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: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -519.596474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.596474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.596474 (E_RNA) where: Base-Base interactions energy: -320.611 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.213 local terms energy: -198.772620 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -39.364 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: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -468.289285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.289285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.289285 (E_RNA) where: Base-Base interactions energy: -298.700 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.632 local terms energy: -168.957795 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -27.280 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: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -461.226936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.226936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.226936 (E_RNA) where: Base-Base interactions energy: -289.275 where: short stacking energy: -133.063 Base-Backbone interact. energy: -1.098 local terms energy: -170.854374 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -15.417 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: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -229.969245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.969245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.969245 (E_RNA) where: Base-Base interactions energy: -93.091 where: short stacking energy: -72.355 Base-Backbone interact. energy: -0.656 local terms energy: -136.222012 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -3.812 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: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -848.096222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.096222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.096222 (E_RNA) where: Base-Base interactions energy: -579.525 where: short stacking energy: -257.602 Base-Backbone interact. energy: -1.380 local terms energy: -267.191123 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -50.437 flat angles P-C4'-P energy: -45.629 tors. eta vs tors. theta energy: -72.678 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: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -845.569039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.569039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.569039 (E_RNA) where: Base-Base interactions energy: -598.527 where: short stacking energy: -233.278 Base-Backbone interact. energy: -3.444 local terms energy: -243.598180 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -72.116 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: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -802.741397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.741397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.741397 (E_RNA) where: Base-Base interactions energy: -557.596 where: short stacking energy: -231.363 Base-Backbone interact. energy: 0.432 local terms energy: -245.577272 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -48.257 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -68.000 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: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -704.416491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.416491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.416491 (E_RNA) where: Base-Base interactions energy: -467.774 where: short stacking energy: -224.995 Base-Backbone interact. energy: -2.367 local terms energy: -234.275549 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -64.934 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: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -671.928533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.928533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.928533 (E_RNA) where: Base-Base interactions energy: -447.365 where: short stacking energy: -209.753 Base-Backbone interact. energy: -1.464 local terms energy: -223.100348 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -56.907 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: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -583.442054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.442054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.442054 (E_RNA) where: Base-Base interactions energy: -370.621 where: short stacking energy: -180.013 Base-Backbone interact. energy: -0.977 local terms energy: -211.843976 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -47.380 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: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -530.521416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.521416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.521416 (E_RNA) where: Base-Base interactions energy: -335.589 where: short stacking energy: -153.929 Base-Backbone interact. energy: -0.856 local terms energy: -194.076764 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -34.312 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: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -470.480456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.480456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.480456 (E_RNA) where: Base-Base interactions energy: -285.922 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.992 local terms energy: -183.566453 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -37.318 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: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -461.963604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.963604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.963604 (E_RNA) where: Base-Base interactions energy: -291.032 where: short stacking energy: -148.556 Base-Backbone interact. energy: -0.492 local terms energy: -170.440091 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -29.032 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: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -212.007604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.007604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.007604 (E_RNA) where: Base-Base interactions energy: -76.462 where: short stacking energy: -74.893 Base-Backbone interact. energy: -0.872 local terms energy: -134.674415 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -46.194 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: 0.730 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: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -845.842372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.842372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.842372 (E_RNA) where: Base-Base interactions energy: -580.175 where: short stacking energy: -249.475 Base-Backbone interact. energy: -1.669 local terms energy: -263.998150 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -73.341 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: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -856.412447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.412447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.412447 (E_RNA) where: Base-Base interactions energy: -624.052 where: short stacking energy: -254.466 Base-Backbone interact. energy: -2.835 local terms energy: -229.525417 where: bonds (distance) C4'-P energy: -38.052 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -73.205 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: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -801.482482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.482482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.482482 (E_RNA) where: Base-Base interactions energy: -555.486 where: short stacking energy: -240.588 Base-Backbone interact. energy: 2.257 local terms energy: -248.253781 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -64.951 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: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -705.964472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.964472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.964472 (E_RNA) where: Base-Base interactions energy: -478.414 where: short stacking energy: -234.414 Base-Backbone interact. energy: 3.159 local terms energy: -230.709117 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -63.802 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: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -673.632182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.632182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.632182 (E_RNA) where: Base-Base interactions energy: -443.381 where: short stacking energy: -197.590 Base-Backbone interact. energy: -0.491 local terms energy: -229.759900 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -56.015 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: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -570.195879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.195879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.195879 (E_RNA) where: Base-Base interactions energy: -355.717 where: short stacking energy: -170.168 Base-Backbone interact. energy: -0.242 local terms energy: -214.236838 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -22.560 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: 134 Temperature: 1.200000 Total energy: -534.577639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.577639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.577639 (E_RNA) where: Base-Base interactions energy: -349.317 where: short stacking energy: -172.925 Base-Backbone interact. energy: 2.752 local terms energy: -188.012598 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -38.056 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: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -492.170293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.170293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.170293 (E_RNA) where: Base-Base interactions energy: -319.353 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.401 local terms energy: -172.416430 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -31.912 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: 134 Temperature: 1.300000 Total energy: -461.733272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.733272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.733272 (E_RNA) where: Base-Base interactions energy: -290.149 where: short stacking energy: -131.967 Base-Backbone interact. energy: -2.169 local terms energy: -169.415357 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -27.798 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: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -246.028767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.028767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.028767 (E_RNA) where: Base-Base interactions energy: -108.331 where: short stacking energy: -77.451 Base-Backbone interact. energy: -1.133 local terms energy: -136.564835 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -8.105 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: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -858.598964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.598964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.598964 (E_RNA) where: Base-Base interactions energy: -567.524 where: short stacking energy: -251.156 Base-Backbone interact. energy: -0.109 local terms energy: -290.966187 where: bonds (distance) C4'-P energy: -56.863 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -43.142 tors. eta vs tors. theta energy: -80.203 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: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -853.252154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.252154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.252154 (E_RNA) where: Base-Base interactions energy: -602.258 where: short stacking energy: -244.895 Base-Backbone interact. energy: -0.695 local terms energy: -250.298691 where: bonds (distance) C4'-P energy: -48.977 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -70.883 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: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -798.811272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.811272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.811272 (E_RNA) where: Base-Base interactions energy: -540.723 where: short stacking energy: -251.258 Base-Backbone interact. energy: -0.734 local terms energy: -257.354282 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -68.804 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: 135 Temperature: 1.050000 Total energy: -700.519374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.519374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.519374 (E_RNA) where: Base-Base interactions energy: -464.521 where: short stacking energy: -212.263 Base-Backbone interact. energy: -1.254 local terms energy: -234.744165 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -57.816 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: 135 Temperature: 1.100000 Total energy: -665.930599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.930599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.930599 (E_RNA) where: Base-Base interactions energy: -440.118 where: short stacking energy: -207.774 Base-Backbone interact. energy: -1.221 local terms energy: -224.591746 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -51.192 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: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -555.284842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.284842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.284842 (E_RNA) where: Base-Base interactions energy: -347.066 where: short stacking energy: -153.962 Base-Backbone interact. energy: -1.940 local terms energy: -206.278740 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -39.896 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: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -525.265000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.265000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.265000 (E_RNA) where: Base-Base interactions energy: -348.950 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.485 local terms energy: -175.829587 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -36.746 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: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -499.706736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.706736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.706736 (E_RNA) where: Base-Base interactions energy: -312.957 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.733 local terms energy: -186.017125 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -23.699 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: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -415.604542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.604542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.604542 (E_RNA) where: Base-Base interactions energy: -265.798 where: short stacking energy: -127.385 Base-Backbone interact. energy: -0.927 local terms energy: -148.879625 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -24.679 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: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -239.772864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.772864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.772864 (E_RNA) where: Base-Base interactions energy: -87.570 where: short stacking energy: -76.849 Base-Backbone interact. energy: 5.840 local terms energy: -158.043138 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -6.038 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: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -861.570949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.570949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.570949 (E_RNA) where: Base-Base interactions energy: -594.462 where: short stacking energy: -248.167 Base-Backbone interact. energy: -1.292 local terms energy: -265.816642 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -75.077 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: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -850.527464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.527464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.527464 (E_RNA) where: Base-Base interactions energy: -587.823 where: short stacking energy: -268.239 Base-Backbone interact. energy: -0.361 local terms energy: -262.343862 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -84.617 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: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -793.757506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.757506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.757506 (E_RNA) where: Base-Base interactions energy: -539.642 where: short stacking energy: -236.050 Base-Backbone interact. energy: -0.840 local terms energy: -253.275229 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -60.754 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: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -742.319628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.319628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.319628 (E_RNA) where: Base-Base interactions energy: -506.236 where: short stacking energy: -233.284 Base-Backbone interact. energy: -0.898 local terms energy: -235.186073 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -66.953 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: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -669.550942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.550942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.550942 (E_RNA) where: Base-Base interactions energy: -441.427 where: short stacking energy: -216.861 Base-Backbone interact. energy: -0.287 local terms energy: -227.836943 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -59.287 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: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -566.340900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.340900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.340900 (E_RNA) where: Base-Base interactions energy: -362.512 where: short stacking energy: -169.732 Base-Backbone interact. energy: 2.241 local terms energy: -206.069475 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -35.699 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: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -461.347892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.347892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.347892 (E_RNA) where: Base-Base interactions energy: -281.711 where: short stacking energy: -138.238 Base-Backbone interact. energy: -1.497 local terms energy: -178.139983 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -29.652 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: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -494.932226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.932226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.932226 (E_RNA) where: Base-Base interactions energy: -317.885 where: short stacking energy: -137.500 Base-Backbone interact. energy: 0.347 local terms energy: -177.394404 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -28.156 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: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -411.148834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.148834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.148834 (E_RNA) where: Base-Base interactions energy: -253.716 where: short stacking energy: -120.738 Base-Backbone interact. energy: -0.937 local terms energy: -156.495548 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -23.692 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: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -222.441405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.441405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.441405 (E_RNA) where: Base-Base interactions energy: -78.309 where: short stacking energy: -60.439 Base-Backbone interact. energy: 0.033 local terms energy: -144.165423 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: 4.886 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: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -875.416446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.416446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.416446 (E_RNA) where: Base-Base interactions energy: -602.965 where: short stacking energy: -250.117 Base-Backbone interact. energy: -1.244 local terms energy: -271.207595 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -76.356 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: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -821.213097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.213097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.213097 (E_RNA) where: Base-Base interactions energy: -569.430 where: short stacking energy: -253.552 Base-Backbone interact. energy: -2.339 local terms energy: -249.444271 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: -70.574 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: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -812.806857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.806857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.806857 (E_RNA) where: Base-Base interactions energy: -543.992 where: short stacking energy: -238.454 Base-Backbone interact. energy: -0.877 local terms energy: -267.936932 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -77.095 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: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -723.563905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.563905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.563905 (E_RNA) where: Base-Base interactions energy: -486.447 where: short stacking energy: -222.047 Base-Backbone interact. energy: -1.021 local terms energy: -236.095662 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -50.809 flat angles P-C4'-P energy: -39.629 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: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -670.541779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.541779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.541779 (E_RNA) where: Base-Base interactions energy: -436.323 where: short stacking energy: -213.303 Base-Backbone interact. energy: -1.595 local terms energy: -232.623162 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -61.946 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: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -572.321316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.321316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.321316 (E_RNA) where: Base-Base interactions energy: -357.460 where: short stacking energy: -184.415 Base-Backbone interact. energy: 1.058 local terms energy: -215.919378 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -24.559 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: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -499.680133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.680133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.680133 (E_RNA) where: Base-Base interactions energy: -317.748 where: short stacking energy: -177.319 Base-Backbone interact. energy: -0.159 local terms energy: -181.773366 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -38.680 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: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -483.508368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.508368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.508368 (E_RNA) where: Base-Base interactions energy: -299.505 where: short stacking energy: -134.100 Base-Backbone interact. energy: -1.089 local terms energy: -182.913569 where: bonds (distance) C4'-P energy: -49.039 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -28.452 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -421.933272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.933272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.933272 (E_RNA) where: Base-Base interactions energy: -246.606 where: short stacking energy: -133.003 Base-Backbone interact. energy: 1.746 local terms energy: -177.073720 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -43.964 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -34.402 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: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -215.020072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.020072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.020072 (E_RNA) where: Base-Base interactions energy: -72.998 where: short stacking energy: -57.917 Base-Backbone interact. energy: 0.099 local terms energy: -142.121629 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: 5.678 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: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -865.972660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.972660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.972660 (E_RNA) where: Base-Base interactions energy: -592.443 where: short stacking energy: -257.395 Base-Backbone interact. energy: -3.305 local terms energy: -270.224341 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -62.625 flat angles P-C4'-P energy: -38.262 tors. eta vs tors. theta energy: -72.022 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: 138 Temperature: 0.950000 Total energy: -801.013033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.013033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.013033 (E_RNA) where: Base-Base interactions energy: -548.417 where: short stacking energy: -236.686 Base-Backbone interact. energy: -1.111 local terms energy: -251.485207 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -38.360 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: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -818.561778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.561778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.561778 (E_RNA) where: Base-Base interactions energy: -570.956 where: short stacking energy: -254.578 Base-Backbone interact. energy: -0.597 local terms energy: -247.008660 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -68.776 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: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -695.458060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.458060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.458060 (E_RNA) where: Base-Base interactions energy: -465.399 where: short stacking energy: -213.464 Base-Backbone interact. energy: -2.677 local terms energy: -227.381924 where: bonds (distance) C4'-P energy: -48.510 bonds (distance) P-C4' energy: -37.025 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -61.165 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: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -702.231624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.231624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.231624 (E_RNA) where: Base-Base interactions energy: -477.561 where: short stacking energy: -210.388 Base-Backbone interact. energy: -2.005 local terms energy: -222.665916 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -60.658 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: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -573.148091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.148091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.148091 (E_RNA) where: Base-Base interactions energy: -372.759 where: short stacking energy: -162.474 Base-Backbone interact. energy: 3.198 local terms energy: -203.586852 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -39.000 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -42.757 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: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -510.936659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.936659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.936659 (E_RNA) where: Base-Base interactions energy: -318.682 where: short stacking energy: -154.539 Base-Backbone interact. energy: -0.600 local terms energy: -191.654698 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -37.378 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: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -489.147807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.147807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.147807 (E_RNA) where: Base-Base interactions energy: -307.541 where: short stacking energy: -141.490 Base-Backbone interact. energy: -1.528 local terms energy: -180.079051 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -34.018 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -467.800296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.800296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.800296 (E_RNA) where: Base-Base interactions energy: -301.202 where: short stacking energy: -148.725 Base-Backbone interact. energy: 0.149 local terms energy: -166.747827 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -23.958 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: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -230.798187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.798187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.798187 (E_RNA) where: Base-Base interactions energy: -97.443 where: short stacking energy: -70.439 Base-Backbone interact. energy: -0.083 local terms energy: -133.271706 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -4.960 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: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -890.023065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.023065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.023065 (E_RNA) where: Base-Base interactions energy: -616.835 where: short stacking energy: -257.424 Base-Backbone interact. energy: -1.400 local terms energy: -271.787721 where: bonds (distance) C4'-P energy: -51.094 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -74.684 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: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -852.716380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.716380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.716380 (E_RNA) where: Base-Base interactions energy: -595.302 where: short stacking energy: -264.727 Base-Backbone interact. energy: -0.172 local terms energy: -257.242763 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -77.634 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: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -803.536883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.536883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.536883 (E_RNA) where: Base-Base interactions energy: -537.616 where: short stacking energy: -232.959 Base-Backbone interact. energy: -3.340 local terms energy: -262.581240 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -65.249 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: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -734.132613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.132613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.132613 (E_RNA) where: Base-Base interactions energy: -488.330 where: short stacking energy: -236.464 Base-Backbone interact. energy: 0.338 local terms energy: -246.140297 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -69.859 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: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -715.077859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.077859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.077859 (E_RNA) where: Base-Base interactions energy: -463.204 where: short stacking energy: -209.217 Base-Backbone interact. energy: 0.885 local terms energy: -252.759640 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -54.620 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -63.402 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: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -570.817426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.817426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.817426 (E_RNA) where: Base-Base interactions energy: -371.827 where: short stacking energy: -180.182 Base-Backbone interact. energy: -0.926 local terms energy: -198.064849 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -38.106 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: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -501.723457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.723457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.723457 (E_RNA) where: Base-Base interactions energy: -319.943 where: short stacking energy: -159.443 Base-Backbone interact. energy: -1.218 local terms energy: -180.563131 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -40.231 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -36.821 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: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -444.833213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.833213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.833213 (E_RNA) where: Base-Base interactions energy: -281.572 where: short stacking energy: -144.351 Base-Backbone interact. energy: -0.254 local terms energy: -163.007649 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -26.575 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: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -404.303199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.303199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.303199 (E_RNA) where: Base-Base interactions energy: -235.498 where: short stacking energy: -125.030 Base-Backbone interact. energy: -0.511 local terms energy: -168.294492 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -23.393 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: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -227.075475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.075475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.075475 (E_RNA) where: Base-Base interactions energy: -88.709 where: short stacking energy: -64.568 Base-Backbone interact. energy: -0.832 local terms energy: -137.533621 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: 2.514 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: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -866.484625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.484625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.484625 (E_RNA) where: Base-Base interactions energy: -595.216 where: short stacking energy: -271.310 Base-Backbone interact. energy: -0.732 local terms energy: -270.537127 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -58.819 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -78.924 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: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -862.963507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.963507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.963507 (E_RNA) where: Base-Base interactions energy: -603.127 where: short stacking energy: -260.629 Base-Backbone interact. energy: -0.737 local terms energy: -259.098871 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -70.990 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: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -797.680648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.680648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.680648 (E_RNA) where: Base-Base interactions energy: -549.951 where: short stacking energy: -244.279 Base-Backbone interact. energy: -0.617 local terms energy: -247.111937 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -67.293 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: 140 Temperature: 1.050000 Total energy: -720.364796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.364796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.364796 (E_RNA) where: Base-Base interactions energy: -478.080 where: short stacking energy: -223.213 Base-Backbone interact. energy: -0.867 local terms energy: -241.418657 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -57.937 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: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -720.768443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.768443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.768443 (E_RNA) where: Base-Base interactions energy: -495.040 where: short stacking energy: -210.510 Base-Backbone interact. energy: -0.446 local terms energy: -225.282394 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -62.446 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: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -570.423444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.423444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.423444 (E_RNA) where: Base-Base interactions energy: -375.517 where: short stacking energy: -189.042 Base-Backbone interact. energy: -0.056 local terms energy: -194.850224 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -37.096 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: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -514.511475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.511475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.511475 (E_RNA) where: Base-Base interactions energy: -334.789 where: short stacking energy: -158.108 Base-Backbone interact. energy: -1.550 local terms energy: -178.172537 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -47.033 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: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -420.681157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.681157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.681157 (E_RNA) where: Base-Base interactions energy: -260.830 where: short stacking energy: -135.167 Base-Backbone interact. energy: 1.777 local terms energy: -161.628329 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -34.053 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: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -421.954709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.954709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.954709 (E_RNA) where: Base-Base interactions energy: -254.203 where: short stacking energy: -121.024 Base-Backbone interact. energy: 4.192 local terms energy: -171.943739 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -46.457 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -21.735 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: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -230.502009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.502009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.502009 (E_RNA) where: Base-Base interactions energy: -86.344 where: short stacking energy: -73.655 Base-Backbone interact. energy: -0.516 local terms energy: -143.642593 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -9.558 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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -862.736766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.736766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.736766 (E_RNA) where: Base-Base interactions energy: -590.608 where: short stacking energy: -264.675 Base-Backbone interact. energy: -0.761 local terms energy: -271.368183 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -80.051 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: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -865.560912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.560912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.560912 (E_RNA) where: Base-Base interactions energy: -608.643 where: short stacking energy: -255.931 Base-Backbone interact. energy: 0.626 local terms energy: -257.544213 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -70.334 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: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -775.239520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.239520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.239520 (E_RNA) where: Base-Base interactions energy: -519.911 where: short stacking energy: -245.421 Base-Backbone interact. energy: -0.635 local terms energy: -254.694026 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -63.530 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: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -741.459380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.459380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.459380 (E_RNA) where: Base-Base interactions energy: -502.137 where: short stacking energy: -234.261 Base-Backbone interact. energy: -0.415 local terms energy: -238.907097 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -58.700 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: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -721.944981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.944981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.944981 (E_RNA) where: Base-Base interactions energy: -492.741 where: short stacking energy: -225.544 Base-Backbone interact. energy: -0.735 local terms energy: -228.469048 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -64.586 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: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -568.609465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.609465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.609465 (E_RNA) where: Base-Base interactions energy: -354.139 where: short stacking energy: -175.390 Base-Backbone interact. energy: 0.133 local terms energy: -214.604160 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -46.127 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: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -527.501099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.501099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.501099 (E_RNA) where: Base-Base interactions energy: -322.944 where: short stacking energy: -163.614 Base-Backbone interact. energy: 0.158 local terms energy: -204.715137 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -39.156 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: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -438.244643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.244643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.244643 (E_RNA) where: Base-Base interactions energy: -269.060 where: short stacking energy: -131.160 Base-Backbone interact. energy: -0.245 local terms energy: -168.939495 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -27.200 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: 141 Temperature: 1.300000 Total energy: -402.185094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.185094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.185094 (E_RNA) where: Base-Base interactions energy: -247.853 where: short stacking energy: -139.146 Base-Backbone interact. energy: 1.272 local terms energy: -155.604823 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -25.804 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: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -226.043928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.043928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.043928 (E_RNA) where: Base-Base interactions energy: -85.582 where: short stacking energy: -81.113 Base-Backbone interact. energy: 2.153 local terms energy: -142.615261 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -10.163 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: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -874.739727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.739727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.739727 (E_RNA) where: Base-Base interactions energy: -606.368 where: short stacking energy: -245.825 Base-Backbone interact. energy: -1.917 local terms energy: -266.454771 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -53.071 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -75.624 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: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -859.175894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.175894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.175894 (E_RNA) where: Base-Base interactions energy: -602.133 where: short stacking energy: -258.183 Base-Backbone interact. energy: -0.126 local terms energy: -256.916703 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -82.091 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: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -802.033068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.033068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.033068 (E_RNA) where: Base-Base interactions energy: -547.646 where: short stacking energy: -234.902 Base-Backbone interact. energy: -1.737 local terms energy: -252.649866 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -40.232 tors. eta vs tors. theta energy: -68.717 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: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -760.342792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.342792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.342792 (E_RNA) where: Base-Base interactions energy: -506.375 where: short stacking energy: -241.556 Base-Backbone interact. energy: -0.976 local terms energy: -252.991343 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -49.124 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -71.226 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: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -669.264754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.264754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.264754 (E_RNA) where: Base-Base interactions energy: -449.493 where: short stacking energy: -197.697 Base-Backbone interact. energy: -0.287 local terms energy: -219.484377 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -59.035 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: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -579.361157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.361157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.361157 (E_RNA) where: Base-Base interactions energy: -352.540 where: short stacking energy: -179.826 Base-Backbone interact. energy: -0.324 local terms energy: -226.497878 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -32.750 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: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -510.882997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.882997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.882997 (E_RNA) where: Base-Base interactions energy: -325.188 where: short stacking energy: -150.648 Base-Backbone interact. energy: 6.587 local terms energy: -192.282202 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -29.834 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: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -441.218509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.218509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.218509 (E_RNA) where: Base-Base interactions energy: -268.193 where: short stacking energy: -129.243 Base-Backbone interact. energy: -1.170 local terms energy: -171.855582 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -19.115 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: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -393.749248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.749248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.749248 (E_RNA) where: Base-Base interactions energy: -235.342 where: short stacking energy: -117.560 Base-Backbone interact. energy: -2.193 local terms energy: -156.214290 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -25.630 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: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -217.173445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.173445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.173445 (E_RNA) where: Base-Base interactions energy: -98.780 where: short stacking energy: -81.923 Base-Backbone interact. energy: 0.300 local terms energy: -118.692801 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -4.638 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: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -864.991231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.991231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.991231 (E_RNA) where: Base-Base interactions energy: -598.762 where: short stacking energy: -249.671 Base-Backbone interact. energy: -1.143 local terms energy: -265.086062 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -74.833 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: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -854.347769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.347769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.347769 (E_RNA) where: Base-Base interactions energy: -594.662 where: short stacking energy: -248.719 Base-Backbone interact. energy: -2.471 local terms energy: -257.214958 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -76.633 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: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -795.919974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.919974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.919974 (E_RNA) where: Base-Base interactions energy: -562.597 where: short stacking energy: -230.028 Base-Backbone interact. energy: -0.569 local terms energy: -232.754133 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -62.133 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: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -731.336509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.336509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.336509 (E_RNA) where: Base-Base interactions energy: -489.901 where: short stacking energy: -229.667 Base-Backbone interact. energy: -1.646 local terms energy: -239.789729 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -66.781 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: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -675.139146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.139146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.139146 (E_RNA) where: Base-Base interactions energy: -454.633 where: short stacking energy: -192.254 Base-Backbone interact. energy: -0.614 local terms energy: -219.892510 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -56.382 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: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -519.986616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.986616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.986616 (E_RNA) where: Base-Base interactions energy: -328.067 where: short stacking energy: -151.452 Base-Backbone interact. energy: -0.789 local terms energy: -191.130154 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -41.509 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: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -537.599415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.599415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.599415 (E_RNA) where: Base-Base interactions energy: -332.903 where: short stacking energy: -156.531 Base-Backbone interact. energy: 0.087 local terms energy: -204.782972 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -39.131 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: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -481.471749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.471749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.471749 (E_RNA) where: Base-Base interactions energy: -296.993 where: short stacking energy: -162.960 Base-Backbone interact. energy: 0.649 local terms energy: -185.128056 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -37.510 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: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -396.235511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.235511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.235511 (E_RNA) where: Base-Base interactions energy: -218.611 where: short stacking energy: -106.865 Base-Backbone interact. energy: -0.797 local terms energy: -176.827846 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -17.807 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: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -211.519522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.519522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.519522 (E_RNA) where: Base-Base interactions energy: -73.019 where: short stacking energy: -57.701 Base-Backbone interact. energy: -0.973 local terms energy: -137.528004 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -0.765 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: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -866.795881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.795881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.795881 (E_RNA) where: Base-Base interactions energy: -587.461 where: short stacking energy: -269.442 Base-Backbone interact. energy: -0.182 local terms energy: -279.153025 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -82.486 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: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -843.287457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.287457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.287457 (E_RNA) where: Base-Base interactions energy: -591.358 where: short stacking energy: -227.689 Base-Backbone interact. energy: -1.880 local terms energy: -250.049509 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -72.542 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: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -819.324485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.324485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.324485 (E_RNA) where: Base-Base interactions energy: -551.842 where: short stacking energy: -243.393 Base-Backbone interact. energy: -0.806 local terms energy: -266.676696 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -39.764 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: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -716.042680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.042680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.042680 (E_RNA) where: Base-Base interactions energy: -503.724 where: short stacking energy: -224.029 Base-Backbone interact. energy: -1.502 local terms energy: -210.817025 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -51.474 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: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -747.257826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.257826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.257826 (E_RNA) where: Base-Base interactions energy: -515.327 where: short stacking energy: -229.504 Base-Backbone interact. energy: -0.635 local terms energy: -231.296326 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -62.480 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: 144 Temperature: 1.150000 Total energy: -579.156371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.156371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.156371 (E_RNA) where: Base-Base interactions energy: -384.672 where: short stacking energy: -175.378 Base-Backbone interact. energy: -0.750 local terms energy: -193.734449 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -37.077 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: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -566.692212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.692212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.692212 (E_RNA) where: Base-Base interactions energy: -357.799 where: short stacking energy: -200.771 Base-Backbone interact. energy: -0.041 local terms energy: -208.851906 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -48.611 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: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -459.012255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.012255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.012255 (E_RNA) where: Base-Base interactions energy: -265.121 where: short stacking energy: -109.083 Base-Backbone interact. energy: 1.695 local terms energy: -195.586419 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -18.311 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -435.458880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.458880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.458880 (E_RNA) where: Base-Base interactions energy: -262.720 where: short stacking energy: -128.222 Base-Backbone interact. energy: -0.357 local terms energy: -172.382021 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -36.586 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -24.631 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: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -207.686546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.686546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.686546 (E_RNA) where: Base-Base interactions energy: -71.526 where: short stacking energy: -66.989 Base-Backbone interact. energy: -1.476 local terms energy: -134.685240 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: 3.982 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: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -866.399708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.399708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.399708 (E_RNA) where: Base-Base interactions energy: -598.275 where: short stacking energy: -264.283 Base-Backbone interact. energy: -0.285 local terms energy: -267.840555 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -83.580 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: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -843.404200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.404200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.404200 (E_RNA) where: Base-Base interactions energy: -592.302 where: short stacking energy: -230.049 Base-Backbone interact. energy: -1.264 local terms energy: -249.838184 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -66.144 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: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -794.619466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.619466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.619466 (E_RNA) where: Base-Base interactions energy: -549.702 where: short stacking energy: -238.160 Base-Backbone interact. energy: -0.621 local terms energy: -244.296816 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -40.123 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: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -746.563465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.563465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.563465 (E_RNA) where: Base-Base interactions energy: -510.064 where: short stacking energy: -222.454 Base-Backbone interact. energy: -2.465 local terms energy: -234.035150 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -46.773 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -72.219 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: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -681.617783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.617783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.617783 (E_RNA) where: Base-Base interactions energy: -460.185 where: short stacking energy: -207.459 Base-Backbone interact. energy: -1.504 local terms energy: -219.928405 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -57.097 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -55.082 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: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -587.318915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.318915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.318915 (E_RNA) where: Base-Base interactions energy: -359.488 where: short stacking energy: -171.070 Base-Backbone interact. energy: 0.847 local terms energy: -228.677832 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -51.930 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -57.618 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: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -623.846552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.846552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.846552 (E_RNA) where: Base-Base interactions energy: -411.458 where: short stacking energy: -181.421 Base-Backbone interact. energy: -0.504 local terms energy: -211.884101 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -47.930 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: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -474.395822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.395822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.395822 (E_RNA) where: Base-Base interactions energy: -283.411 where: short stacking energy: -144.701 Base-Backbone interact. energy: -1.291 local terms energy: -189.693447 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -31.750 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: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -367.184266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.184266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.184266 (E_RNA) where: Base-Base interactions energy: -226.989 where: short stacking energy: -109.895 Base-Backbone interact. energy: -1.199 local terms energy: -138.996149 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -4.702 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: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -331.104003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.104003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.104003 (E_RNA) where: Base-Base interactions energy: -178.082 where: short stacking energy: -106.246 Base-Backbone interact. energy: -1.252 local terms energy: -151.769377 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -9.334 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: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -876.023688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.023688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.023688 (E_RNA) where: Base-Base interactions energy: -595.683 where: short stacking energy: -272.805 Base-Backbone interact. energy: -0.322 local terms energy: -280.018276 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -52.846 flat angles C4'-P-C4' energy: -61.547 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -85.645 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: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -813.441066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.441066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.441066 (E_RNA) where: Base-Base interactions energy: -565.761 where: short stacking energy: -226.408 Base-Backbone interact. energy: 2.519 local terms energy: -250.199396 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -62.431 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: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -813.707954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.707954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.707954 (E_RNA) where: Base-Base interactions energy: -561.815 where: short stacking energy: -239.264 Base-Backbone interact. energy: 0.206 local terms energy: -252.098744 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -66.349 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: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -752.179140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.179140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.179140 (E_RNA) where: Base-Base interactions energy: -513.028 where: short stacking energy: -226.188 Base-Backbone interact. energy: 0.172 local terms energy: -239.323171 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -67.344 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: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -686.294046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.294046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.294046 (E_RNA) where: Base-Base interactions energy: -459.382 where: short stacking energy: -206.372 Base-Backbone interact. energy: 0.464 local terms energy: -227.375855 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -52.888 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: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -581.272194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.272194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.272194 (E_RNA) where: Base-Base interactions energy: -387.114 where: short stacking energy: -195.856 Base-Backbone interact. energy: 0.506 local terms energy: -194.663844 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -43.835 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: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -616.035418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.035418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.035418 (E_RNA) where: Base-Base interactions energy: -417.530 where: short stacking energy: -205.483 Base-Backbone interact. energy: -0.673 local terms energy: -197.832167 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -52.703 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: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -447.968647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.968647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.968647 (E_RNA) where: Base-Base interactions energy: -275.214 where: short stacking energy: -147.417 Base-Backbone interact. energy: -0.590 local terms energy: -172.164148 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -24.524 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: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -339.205747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.205747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.205747 (E_RNA) where: Base-Base interactions energy: -181.625 where: short stacking energy: -105.405 Base-Backbone interact. energy: 7.528 local terms energy: -165.109000 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -15.846 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: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -361.693615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.693615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.693615 (E_RNA) where: Base-Base interactions energy: -201.402 where: short stacking energy: -99.986 Base-Backbone interact. energy: -0.312 local terms energy: -159.979552 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -13.000 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: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -892.429175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.429175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.429175 (E_RNA) where: Base-Base interactions energy: -605.996 where: short stacking energy: -282.521 Base-Backbone interact. energy: -0.204 local terms energy: -286.228753 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -86.927 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: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -827.715344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.715344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.715344 (E_RNA) where: Base-Base interactions energy: -585.957 where: short stacking energy: -227.791 Base-Backbone interact. energy: -2.193 local terms energy: -239.565156 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -32.290 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: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -795.428760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.428760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.428760 (E_RNA) where: Base-Base interactions energy: -565.158 where: short stacking energy: -251.695 Base-Backbone interact. energy: -1.284 local terms energy: -228.987034 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -71.546 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: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -748.699585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.699585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.699585 (E_RNA) where: Base-Base interactions energy: -522.175 where: short stacking energy: -224.240 Base-Backbone interact. energy: 1.535 local terms energy: -228.059397 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -59.673 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: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -646.606916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.606916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.606916 (E_RNA) where: Base-Base interactions energy: -434.758 where: short stacking energy: -212.188 Base-Backbone interact. energy: -1.388 local terms energy: -210.460820 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -56.097 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: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -621.366774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.366774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.366774 (E_RNA) where: Base-Base interactions energy: -410.373 where: short stacking energy: -188.796 Base-Backbone interact. energy: -2.011 local terms energy: -208.982246 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -45.846 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: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -553.865146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.865146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.865146 (E_RNA) where: Base-Base interactions energy: -343.284 where: short stacking energy: -164.168 Base-Backbone interact. energy: -1.939 local terms energy: -208.642271 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -47.168 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: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -485.281006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.281006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.281006 (E_RNA) where: Base-Base interactions energy: -305.822 where: short stacking energy: -141.972 Base-Backbone interact. energy: 1.032 local terms energy: -180.490902 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -27.253 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: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -318.571828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.571828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.571828 (E_RNA) where: Base-Base interactions energy: -161.158 where: short stacking energy: -79.563 Base-Backbone interact. energy: 0.504 local terms energy: -157.917634 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -8.531 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: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -363.759437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.759437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.759437 (E_RNA) where: Base-Base interactions energy: -193.648 where: short stacking energy: -94.879 Base-Backbone interact. energy: 1.194 local terms energy: -171.305170 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -46.753 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -12.853 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -886.878414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.878414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.878414 (E_RNA) where: Base-Base interactions energy: -608.087 where: short stacking energy: -268.921 Base-Backbone interact. energy: -0.745 local terms energy: -278.046404 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -80.032 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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -823.941854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.941854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.941854 (E_RNA) where: Base-Base interactions energy: -579.554 where: short stacking energy: -225.367 Base-Backbone interact. energy: -0.940 local terms energy: -243.447732 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -68.908 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: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -786.576403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.576403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.576403 (E_RNA) where: Base-Base interactions energy: -532.968 where: short stacking energy: -248.567 Base-Backbone interact. energy: -0.725 local terms energy: -252.884017 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -70.585 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: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -753.770990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.770990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.770990 (E_RNA) where: Base-Base interactions energy: -513.046 where: short stacking energy: -223.395 Base-Backbone interact. energy: -1.175 local terms energy: -239.550130 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -62.838 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: 148 Temperature: 1.100000 Total energy: -683.637133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.637133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.637133 (E_RNA) where: Base-Base interactions energy: -446.832 where: short stacking energy: -203.221 Base-Backbone interact. energy: -0.944 local terms energy: -235.861213 where: bonds (distance) C4'-P energy: -54.401 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -53.891 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -620.153163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.153163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.153163 (E_RNA) where: Base-Base interactions energy: -409.780 where: short stacking energy: -199.936 Base-Backbone interact. energy: -1.061 local terms energy: -209.312324 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -54.558 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: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -557.799387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.799387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.799387 (E_RNA) where: Base-Base interactions energy: -355.566 where: short stacking energy: -181.818 Base-Backbone interact. energy: -0.026 local terms energy: -202.207277 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -52.598 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: 148 Temperature: 1.250000 Total energy: -496.285149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.285149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.285149 (E_RNA) where: Base-Base interactions energy: -310.719 where: short stacking energy: -155.581 Base-Backbone interact. energy: -0.906 local terms energy: -184.659472 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -32.607 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: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -364.408991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.408991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.408991 (E_RNA) where: Base-Base interactions energy: -206.021 where: short stacking energy: -105.163 Base-Backbone interact. energy: -0.758 local terms energy: -157.629623 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -11.804 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: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -311.858966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.858966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.858966 (E_RNA) where: Base-Base interactions energy: -174.527 where: short stacking energy: -89.244 Base-Backbone interact. energy: 0.039 local terms energy: -137.370249 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -9.064 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: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -859.836187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.836187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.836187 (E_RNA) where: Base-Base interactions energy: -590.821 where: short stacking energy: -259.668 Base-Backbone interact. energy: -0.389 local terms energy: -268.625831 where: bonds (distance) C4'-P energy: -53.923 bonds (distance) P-C4' energy: -34.976 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -79.663 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: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -829.280028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.280028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.280028 (E_RNA) where: Base-Base interactions energy: -556.552 where: short stacking energy: -224.839 Base-Backbone interact. energy: -0.996 local terms energy: -271.732135 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -65.971 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: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -801.506747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.506747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.506747 (E_RNA) where: Base-Base interactions energy: -544.001 where: short stacking energy: -246.099 Base-Backbone interact. energy: -2.402 local terms energy: -255.103935 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -74.233 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: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -766.785084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.785084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.785084 (E_RNA) where: Base-Base interactions energy: -525.636 where: short stacking energy: -243.915 Base-Backbone interact. energy: -0.313 local terms energy: -240.836598 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -72.279 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: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -678.275062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.275062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.275062 (E_RNA) where: Base-Base interactions energy: -446.033 where: short stacking energy: -215.217 Base-Backbone interact. energy: -1.001 local terms energy: -231.241697 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -52.918 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -62.703 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: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -615.350611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.350611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.350611 (E_RNA) where: Base-Base interactions energy: -407.831 where: short stacking energy: -178.083 Base-Backbone interact. energy: 0.065 local terms energy: -207.584891 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -50.312 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: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -562.317360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.317360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.317360 (E_RNA) where: Base-Base interactions energy: -360.543 where: short stacking energy: -172.285 Base-Backbone interact. energy: 1.807 local terms energy: -203.581513 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -44.233 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: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -479.935747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.935747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.935747 (E_RNA) where: Base-Base interactions energy: -302.635 where: short stacking energy: -141.637 Base-Backbone interact. energy: 0.143 local terms energy: -177.443506 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -34.293 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: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -362.468313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.468313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.468313 (E_RNA) where: Base-Base interactions energy: -198.514 where: short stacking energy: -97.983 Base-Backbone interact. energy: 1.178 local terms energy: -165.132614 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -12.858 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: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -299.361248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.361248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.361248 (E_RNA) where: Base-Base interactions energy: -158.611 where: short stacking energy: -83.432 Base-Backbone interact. energy: 1.386 local terms energy: -142.136271 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: 3.522 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: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -859.603194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.603194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.603194 (E_RNA) where: Base-Base interactions energy: -587.920 where: short stacking energy: -262.747 Base-Backbone interact. energy: -1.022 local terms energy: -270.660590 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -78.794 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: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -827.582587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.582587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.582587 (E_RNA) where: Base-Base interactions energy: -579.388 where: short stacking energy: -245.986 Base-Backbone interact. energy: 0.222 local terms energy: -248.417128 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -31.667 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: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -801.925470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.925470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.925470 (E_RNA) where: Base-Base interactions energy: -556.287 where: short stacking energy: -251.846 Base-Backbone interact. energy: -2.145 local terms energy: -243.492660 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -68.465 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: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -736.916300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.916300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.916300 (E_RNA) where: Base-Base interactions energy: -493.951 where: short stacking energy: -219.622 Base-Backbone interact. energy: -3.318 local terms energy: -239.647001 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -58.882 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: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -640.860271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.860271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.860271 (E_RNA) where: Base-Base interactions energy: -433.246 where: short stacking energy: -201.328 Base-Backbone interact. energy: -0.823 local terms energy: -206.791201 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -32.308 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: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -682.863487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.863487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.863487 (E_RNA) where: Base-Base interactions energy: -447.760 where: short stacking energy: -211.116 Base-Backbone interact. energy: -0.540 local terms energy: -234.563184 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -60.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -557.605164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.605164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.605164 (E_RNA) where: Base-Base interactions energy: -366.328 where: short stacking energy: -190.077 Base-Backbone interact. energy: -2.152 local terms energy: -189.124393 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -41.152 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: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -467.150514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.150514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.150514 (E_RNA) where: Base-Base interactions energy: -294.173 where: short stacking energy: -137.546 Base-Backbone interact. energy: -1.629 local terms energy: -171.348274 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -28.227 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: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -365.210474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.210474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.210474 (E_RNA) where: Base-Base interactions energy: -185.717 where: short stacking energy: -99.248 Base-Backbone interact. energy: 0.202 local terms energy: -179.695825 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -24.119 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: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -311.718608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.718608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.718608 (E_RNA) where: Base-Base interactions energy: -172.681 where: short stacking energy: -85.269 Base-Backbone interact. energy: -0.222 local terms energy: -138.815464 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -4.433 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: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -871.162765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.162765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.162765 (E_RNA) where: Base-Base interactions energy: -600.018 where: short stacking energy: -264.200 Base-Backbone interact. energy: -1.338 local terms energy: -269.807241 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -79.098 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: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -834.400529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.400529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.400529 (E_RNA) where: Base-Base interactions energy: -567.024 where: short stacking energy: -246.550 Base-Backbone interact. energy: -3.113 local terms energy: -264.262934 where: bonds (distance) C4'-P energy: -57.574 bonds (distance) P-C4' energy: -54.175 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -65.504 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: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -769.384273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.384273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.384273 (E_RNA) where: Base-Base interactions energy: -540.017 where: short stacking energy: -239.055 Base-Backbone interact. energy: -0.848 local terms energy: -228.519007 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -67.420 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: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -722.095370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.095370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.095370 (E_RNA) where: Base-Base interactions energy: -487.496 where: short stacking energy: -216.420 Base-Backbone interact. energy: -2.304 local terms energy: -232.295333 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -64.885 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: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -663.846801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.846801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.846801 (E_RNA) where: Base-Base interactions energy: -439.078 where: short stacking energy: -206.830 Base-Backbone interact. energy: 2.576 local terms energy: -227.345057 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -49.073 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -57.529 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: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -673.418638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.418638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.418638 (E_RNA) where: Base-Base interactions energy: -444.858 where: short stacking energy: -204.966 Base-Backbone interact. energy: 1.315 local terms energy: -229.875583 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -55.484 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: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -547.550470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.550470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.550470 (E_RNA) where: Base-Base interactions energy: -339.592 where: short stacking energy: -153.835 Base-Backbone interact. energy: 1.109 local terms energy: -209.067978 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -43.223 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: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -484.409712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.409712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.409712 (E_RNA) where: Base-Base interactions energy: -299.123 where: short stacking energy: -159.143 Base-Backbone interact. energy: -1.053 local terms energy: -184.233277 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -37.234 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: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -357.989296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.989296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.989296 (E_RNA) where: Base-Base interactions energy: -197.833 where: short stacking energy: -102.650 Base-Backbone interact. energy: 0.676 local terms energy: -160.832733 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -17.348 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: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -312.402664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.402664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.402664 (E_RNA) where: Base-Base interactions energy: -160.220 where: short stacking energy: -93.822 Base-Backbone interact. energy: -0.558 local terms energy: -151.625126 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -17.308 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: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -848.350919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.350919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.350919 (E_RNA) where: Base-Base interactions energy: -578.870 where: short stacking energy: -263.919 Base-Backbone interact. energy: -0.531 local terms energy: -268.949624 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -45.543 tors. eta vs tors. theta energy: -76.204 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: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -834.615377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.615377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.615377 (E_RNA) where: Base-Base interactions energy: -563.858 where: short stacking energy: -241.313 Base-Backbone interact. energy: -0.423 local terms energy: -270.333769 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -73.474 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: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -791.857775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.857775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.857775 (E_RNA) where: Base-Base interactions energy: -543.914 where: short stacking energy: -234.122 Base-Backbone interact. energy: 0.246 local terms energy: -248.189387 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -62.058 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: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -736.252626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.252626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.252626 (E_RNA) where: Base-Base interactions energy: -490.253 where: short stacking energy: -214.756 Base-Backbone interact. energy: -0.863 local terms energy: -245.137176 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -60.335 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: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -726.470474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.470474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.470474 (E_RNA) where: Base-Base interactions energy: -484.133 where: short stacking energy: -221.160 Base-Backbone interact. energy: -0.226 local terms energy: -242.111726 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -69.296 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: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -653.160829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.160829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.160829 (E_RNA) where: Base-Base interactions energy: -426.548 where: short stacking energy: -200.618 Base-Backbone interact. energy: -1.590 local terms energy: -225.023328 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -49.657 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: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -558.328189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.328189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.328189 (E_RNA) where: Base-Base interactions energy: -360.807 where: short stacking energy: -172.900 Base-Backbone interact. energy: -0.851 local terms energy: -196.669667 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -46.019 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: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -481.805853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.805853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.805853 (E_RNA) where: Base-Base interactions energy: -301.803 where: short stacking energy: -161.430 Base-Backbone interact. energy: 2.167 local terms energy: -182.169909 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -28.552 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: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -381.194140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.194140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.194140 (E_RNA) where: Base-Base interactions energy: -220.129 where: short stacking energy: -115.811 Base-Backbone interact. energy: -1.601 local terms energy: -159.464032 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -15.041 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: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -359.019829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.019829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.019829 (E_RNA) where: Base-Base interactions energy: -204.079 where: short stacking energy: -114.059 Base-Backbone interact. energy: 2.601 local terms energy: -157.541413 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -17.740 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: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -847.704641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.704641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.704641 (E_RNA) where: Base-Base interactions energy: -580.918 where: short stacking energy: -266.004 Base-Backbone interact. energy: -1.942 local terms energy: -264.844513 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -79.323 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: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -820.912767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.912767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.912767 (E_RNA) where: Base-Base interactions energy: -557.126 where: short stacking energy: -229.402 Base-Backbone interact. energy: -2.103 local terms energy: -261.683917 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -35.458 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: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -793.901816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.901816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.901816 (E_RNA) where: Base-Base interactions energy: -526.269 where: short stacking energy: -231.281 Base-Backbone interact. energy: -1.080 local terms energy: -266.552382 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -73.265 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: 153 Temperature: 1.050000 Total energy: -737.623149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.623149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.623149 (E_RNA) where: Base-Base interactions energy: -507.132 where: short stacking energy: -215.061 Base-Backbone interact. energy: -4.364 local terms energy: -226.127106 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -37.610 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: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -705.826360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.826360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.826360 (E_RNA) where: Base-Base interactions energy: -472.275 where: short stacking energy: -223.723 Base-Backbone interact. energy: -1.358 local terms energy: -232.193474 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -58.700 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: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -612.270005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.270005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.270005 (E_RNA) where: Base-Base interactions energy: -405.473 where: short stacking energy: -198.283 Base-Backbone interact. energy: -0.535 local terms energy: -206.262318 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -48.017 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: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -545.181440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.181440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.181440 (E_RNA) where: Base-Base interactions energy: -339.497 where: short stacking energy: -176.788 Base-Backbone interact. energy: -0.164 local terms energy: -205.520364 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -42.176 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: 153 Temperature: 1.250000 Total energy: -493.033282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.033282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.033282 (E_RNA) where: Base-Base interactions energy: -292.893 where: short stacking energy: -131.850 Base-Backbone interact. energy: -1.713 local terms energy: -198.427619 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -31.935 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: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -382.823930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.823930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.823930 (E_RNA) where: Base-Base interactions energy: -216.667 where: short stacking energy: -120.275 Base-Backbone interact. energy: 0.934 local terms energy: -167.090645 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -17.744 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: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -373.544133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.544133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.544133 (E_RNA) where: Base-Base interactions energy: -205.686 where: short stacking energy: -100.423 Base-Backbone interact. energy: -0.692 local terms energy: -167.165570 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -12.744 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: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -845.764536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.764536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.764536 (E_RNA) where: Base-Base interactions energy: -580.722 where: short stacking energy: -250.586 Base-Backbone interact. energy: -1.603 local terms energy: -263.440212 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -74.844 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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -843.661911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.661911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.661911 (E_RNA) where: Base-Base interactions energy: -583.337 where: short stacking energy: -248.057 Base-Backbone interact. energy: -0.966 local terms energy: -259.359618 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -75.231 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: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -801.781105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.781105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.781105 (E_RNA) where: Base-Base interactions energy: -553.699 where: short stacking energy: -254.949 Base-Backbone interact. energy: 0.792 local terms energy: -248.874513 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -75.284 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: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -766.861015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.861015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.861015 (E_RNA) where: Base-Base interactions energy: -526.453 where: short stacking energy: -228.087 Base-Backbone interact. energy: -0.390 local terms energy: -240.018477 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -63.967 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: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -682.744740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.744740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.744740 (E_RNA) where: Base-Base interactions energy: -454.781 where: short stacking energy: -201.846 Base-Backbone interact. energy: -2.412 local terms energy: -225.552557 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -52.782 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -585.180496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.180496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.180496 (E_RNA) where: Base-Base interactions energy: -368.637 where: short stacking energy: -160.110 Base-Backbone interact. energy: -0.516 local terms energy: -216.027664 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -39.611 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: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -503.042393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.042393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.042393 (E_RNA) where: Base-Base interactions energy: -298.767 where: short stacking energy: -162.493 Base-Backbone interact. energy: 0.080 local terms energy: -204.354819 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -39.764 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: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -539.486274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.486274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.486274 (E_RNA) where: Base-Base interactions energy: -327.441 where: short stacking energy: -174.518 Base-Backbone interact. energy: -0.338 local terms energy: -211.707401 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -57.872 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: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -385.330139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.330139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.330139 (E_RNA) where: Base-Base interactions energy: -212.511 where: short stacking energy: -88.575 Base-Backbone interact. energy: -1.850 local terms energy: -170.968807 where: bonds (distance) C4'-P energy: -38.592 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -11.210 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: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -342.725155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.725155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.725155 (E_RNA) where: Base-Base interactions energy: -185.592 where: short stacking energy: -88.580 Base-Backbone interact. energy: -0.541 local terms energy: -156.592474 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -5.956 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: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -860.778203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.778203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.778203 (E_RNA) where: Base-Base interactions energy: -591.599 where: short stacking energy: -274.286 Base-Backbone interact. energy: -0.921 local terms energy: -268.258601 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -81.789 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: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -826.140064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.140064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.140064 (E_RNA) where: Base-Base interactions energy: -568.639 where: short stacking energy: -244.534 Base-Backbone interact. energy: -2.372 local terms energy: -255.129062 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -68.334 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: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -798.854869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.854869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.854869 (E_RNA) where: Base-Base interactions energy: -537.115 where: short stacking energy: -239.678 Base-Backbone interact. energy: -1.118 local terms energy: -260.621307 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -42.468 tors. eta vs tors. theta energy: -67.749 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: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -704.555268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.555268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.555268 (E_RNA) where: Base-Base interactions energy: -470.876 where: short stacking energy: -207.340 Base-Backbone interact. energy: -0.354 local terms energy: -233.325994 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -56.260 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: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -721.046111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.046111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.046111 (E_RNA) where: Base-Base interactions energy: -483.030 where: short stacking energy: -204.066 Base-Backbone interact. energy: 0.693 local terms energy: -238.709249 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -54.405 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: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -588.815852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.815852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.815852 (E_RNA) where: Base-Base interactions energy: -381.330 where: short stacking energy: -186.346 Base-Backbone interact. energy: -0.777 local terms energy: -206.708808 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -48.396 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: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -476.536318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.536318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.536318 (E_RNA) where: Base-Base interactions energy: -278.780 where: short stacking energy: -147.979 Base-Backbone interact. energy: -0.987 local terms energy: -196.769262 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -28.151 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: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -552.175486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.175486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.175486 (E_RNA) where: Base-Base interactions energy: -357.070 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.599 local terms energy: -194.506919 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -39.448 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: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -332.908118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.908118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.908118 (E_RNA) where: Base-Base interactions energy: -188.478 where: short stacking energy: -107.067 Base-Backbone interact. energy: 1.918 local terms energy: -146.348460 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -10.762 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: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -352.270922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.270922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.270922 (E_RNA) where: Base-Base interactions energy: -172.783 where: short stacking energy: -100.936 Base-Backbone interact. energy: 0.806 local terms energy: -180.294374 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -22.786 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: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -885.292374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.292374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.292374 (E_RNA) where: Base-Base interactions energy: -621.304 where: short stacking energy: -264.756 Base-Backbone interact. energy: -0.113 local terms energy: -263.875456 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -81.602 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: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -849.046041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.046041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.046041 (E_RNA) where: Base-Base interactions energy: -585.325 where: short stacking energy: -233.970 Base-Backbone interact. energy: -2.200 local terms energy: -261.520563 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -74.076 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: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -794.264111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.264111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.264111 (E_RNA) where: Base-Base interactions energy: -536.237 where: short stacking energy: -227.182 Base-Backbone interact. energy: -0.419 local terms energy: -257.607856 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -58.579 flat angles P-C4'-P energy: -41.168 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: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -747.342336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.342336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.342336 (E_RNA) where: Base-Base interactions energy: -510.699 where: short stacking energy: -231.368 Base-Backbone interact. energy: -0.340 local terms energy: -236.303273 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -70.015 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: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -729.932239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.932239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.932239 (E_RNA) where: Base-Base interactions energy: -483.819 where: short stacking energy: -220.380 Base-Backbone interact. energy: -0.793 local terms energy: -245.320125 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -67.158 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: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -624.899434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.899434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.899434 (E_RNA) where: Base-Base interactions energy: -403.666 where: short stacking energy: -175.470 Base-Backbone interact. energy: -0.801 local terms energy: -220.432723 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -55.288 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -48.295 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: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -583.319641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.319641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.319641 (E_RNA) where: Base-Base interactions energy: -358.277 where: short stacking energy: -187.360 Base-Backbone interact. energy: -0.167 local terms energy: -224.875705 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -48.077 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: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -448.918986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.918986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.918986 (E_RNA) where: Base-Base interactions energy: -262.286 where: short stacking energy: -123.380 Base-Backbone interact. energy: -0.642 local terms energy: -185.991402 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -32.780 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: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -393.922612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.922612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.922612 (E_RNA) where: Base-Base interactions energy: -220.259 where: short stacking energy: -121.017 Base-Backbone interact. energy: -1.377 local terms energy: -172.285639 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -19.339 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: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -362.674793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.674793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.674793 (E_RNA) where: Base-Base interactions energy: -192.341 where: short stacking energy: -113.152 Base-Backbone interact. energy: -1.372 local terms energy: -168.962222 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -12.164 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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -873.188550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.188550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.188550 (E_RNA) where: Base-Base interactions energy: -608.295 where: short stacking energy: -273.598 Base-Backbone interact. energy: -0.361 local terms energy: -264.532301 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -75.823 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: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -854.364304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.364304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.364304 (E_RNA) where: Base-Base interactions energy: -579.287 where: short stacking energy: -247.048 Base-Backbone interact. energy: -1.821 local terms energy: -273.256462 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -38.535 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: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -806.723406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.723406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.723406 (E_RNA) where: Base-Base interactions energy: -566.568 where: short stacking energy: -248.527 Base-Backbone interact. energy: -0.375 local terms energy: -239.779607 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -65.393 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: 157 Temperature: 1.050000 Total energy: -769.034331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.034331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.034331 (E_RNA) where: Base-Base interactions energy: -512.223 where: short stacking energy: -223.034 Base-Backbone interact. energy: -0.821 local terms energy: -255.990706 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -56.504 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -65.735 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: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -722.462596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.462596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.462596 (E_RNA) where: Base-Base interactions energy: -474.017 where: short stacking energy: -216.434 Base-Backbone interact. energy: -0.875 local terms energy: -247.571454 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -61.090 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: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -625.450681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.450681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.450681 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -188.215 Base-Backbone interact. energy: -0.124 local terms energy: -199.956827 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -53.248 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: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -559.170687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.170687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.170687 (E_RNA) where: Base-Base interactions energy: -345.200 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.244 local terms energy: -213.727071 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -43.240 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: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -464.835956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.835956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.835956 (E_RNA) where: Base-Base interactions energy: -294.712 where: short stacking energy: -140.289 Base-Backbone interact. energy: -0.109 local terms energy: -170.014120 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -28.999 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -401.977041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.977041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.977041 (E_RNA) where: Base-Base interactions energy: -255.612 where: short stacking energy: -124.694 Base-Backbone interact. energy: 6.979 local terms energy: -153.344236 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -15.994 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: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -305.146546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.146546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.146546 (E_RNA) where: Base-Base interactions energy: -167.749 where: short stacking energy: -93.051 Base-Backbone interact. energy: -0.315 local terms energy: -137.082298 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -9.314 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: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -852.264016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.264016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.264016 (E_RNA) where: Base-Base interactions energy: -584.658 where: short stacking energy: -250.684 Base-Backbone interact. energy: -0.456 local terms energy: -267.150641 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -75.686 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: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -855.011356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.011356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.011356 (E_RNA) where: Base-Base interactions energy: -591.972 where: short stacking energy: -241.613 Base-Backbone interact. energy: -1.849 local terms energy: -261.190550 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -36.473 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: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -800.962268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.962268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.962268 (E_RNA) where: Base-Base interactions energy: -553.952 where: short stacking energy: -242.835 Base-Backbone interact. energy: -2.863 local terms energy: -244.146869 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -71.091 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: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -771.823969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.823969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.823969 (E_RNA) where: Base-Base interactions energy: -528.730 where: short stacking energy: -226.375 Base-Backbone interact. energy: -1.833 local terms energy: -241.260891 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -60.395 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -65.148 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: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -726.124063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.124063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.124063 (E_RNA) where: Base-Base interactions energy: -492.839 where: short stacking energy: -225.707 Base-Backbone interact. energy: -0.972 local terms energy: -232.313494 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -61.534 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: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -644.115913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.115913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.115913 (E_RNA) where: Base-Base interactions energy: -422.926 where: short stacking energy: -210.918 Base-Backbone interact. energy: -0.185 local terms energy: -221.004660 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -52.870 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: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -560.086158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.086158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.086158 (E_RNA) where: Base-Base interactions energy: -349.054 where: short stacking energy: -179.237 Base-Backbone interact. energy: 0.121 local terms energy: -211.153072 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -39.946 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: 158 Temperature: 1.250000 Total energy: -453.369387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.369387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.369387 (E_RNA) where: Base-Base interactions energy: -289.567 where: short stacking energy: -144.623 Base-Backbone interact. energy: -0.535 local terms energy: -163.266990 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -28.505 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: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -411.853041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.853041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.853041 (E_RNA) where: Base-Base interactions energy: -251.668 where: short stacking energy: -121.952 Base-Backbone interact. energy: -1.459 local terms energy: -158.725383 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -18.099 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -342.431459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.431459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.431459 (E_RNA) where: Base-Base interactions energy: -192.236 where: short stacking energy: -110.047 Base-Backbone interact. energy: 1.465 local terms energy: -151.660288 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -7.680 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: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -870.169865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.169865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.169865 (E_RNA) where: Base-Base interactions energy: -602.869 where: short stacking energy: -268.892 Base-Backbone interact. energy: -1.586 local terms energy: -265.714944 where: bonds (distance) C4'-P energy: -51.848 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -75.757 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: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -833.111640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.111640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.111640 (E_RNA) where: Base-Base interactions energy: -581.967 where: short stacking energy: -244.489 Base-Backbone interact. energy: 0.057 local terms energy: -251.201909 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -53.615 flat angles P-C4'-P energy: -34.517 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: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -825.113902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.113902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.113902 (E_RNA) where: Base-Base interactions energy: -572.248 where: short stacking energy: -251.452 Base-Backbone interact. energy: -0.792 local terms energy: -252.074000 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -73.548 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: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -737.085122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.085122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.085122 (E_RNA) where: Base-Base interactions energy: -515.616 where: short stacking energy: -220.612 Base-Backbone interact. energy: -0.490 local terms energy: -220.979860 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -36.527 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -64.119 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: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -721.189361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.189361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.189361 (E_RNA) where: Base-Base interactions energy: -475.455 where: short stacking energy: -212.210 Base-Backbone interact. energy: -2.574 local terms energy: -243.160958 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -54.715 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -65.485 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: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -588.344242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.344242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.344242 (E_RNA) where: Base-Base interactions energy: -372.263 where: short stacking energy: -179.679 Base-Backbone interact. energy: 0.664 local terms energy: -216.745451 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -46.448 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: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -646.025905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.025905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.025905 (E_RNA) where: Base-Base interactions energy: -420.760 where: short stacking energy: -167.093 Base-Backbone interact. energy: -3.243 local terms energy: -222.023393 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -31.340 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: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -446.944190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.944190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.944190 (E_RNA) where: Base-Base interactions energy: -272.941 where: short stacking energy: -125.551 Base-Backbone interact. energy: 0.005 local terms energy: -174.008070 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -26.637 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: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -420.183999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.183999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.183999 (E_RNA) where: Base-Base interactions energy: -250.653 where: short stacking energy: -124.722 Base-Backbone interact. energy: -0.482 local terms energy: -169.049039 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -16.998 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: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -357.247787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.247787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.247787 (E_RNA) where: Base-Base interactions energy: -209.898 where: short stacking energy: -103.004 Base-Backbone interact. energy: -0.416 local terms energy: -146.934462 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -5.980 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -879.579965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.579965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.579965 (E_RNA) where: Base-Base interactions energy: -613.641 where: short stacking energy: -272.154 Base-Backbone interact. energy: -0.607 local terms energy: -265.332076 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -78.506 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: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -838.878190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.878190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.878190 (E_RNA) where: Base-Base interactions energy: -586.603 where: short stacking energy: -257.947 Base-Backbone interact. energy: 0.284 local terms energy: -252.558959 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -69.838 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: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -815.283664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.283664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.283664 (E_RNA) where: Base-Base interactions energy: -569.349 where: short stacking energy: -260.582 Base-Backbone interact. energy: 1.268 local terms energy: -247.202645 where: bonds (distance) C4'-P energy: -37.723 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -70.975 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: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -717.281806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.281806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.281806 (E_RNA) where: Base-Base interactions energy: -498.268 where: short stacking energy: -207.738 Base-Backbone interact. energy: -0.338 local terms energy: -218.675204 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -56.939 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: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -737.943311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.943311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.943311 (E_RNA) where: Base-Base interactions energy: -485.901 where: short stacking energy: -215.674 Base-Backbone interact. energy: -1.932 local terms energy: -250.111178 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -49.423 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -66.403 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: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -589.763169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.763169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.763169 (E_RNA) where: Base-Base interactions energy: -367.251 where: short stacking energy: -197.722 Base-Backbone interact. energy: -0.606 local terms energy: -221.905843 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -52.109 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: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -636.731609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.731609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.731609 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -201.819 Base-Backbone interact. energy: -0.750 local terms energy: -208.050575 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -19.137 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: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -454.210509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.210509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.210509 (E_RNA) where: Base-Base interactions energy: -275.043 where: short stacking energy: -139.451 Base-Backbone interact. energy: -0.539 local terms energy: -178.628151 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -25.817 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: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -364.818778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.818778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.818778 (E_RNA) where: Base-Base interactions energy: -211.378 where: short stacking energy: -119.922 Base-Backbone interact. energy: 1.466 local terms energy: -154.906442 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -22.956 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: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -340.593544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.593544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.593544 (E_RNA) where: Base-Base interactions energy: -178.056 where: short stacking energy: -116.875 Base-Backbone interact. energy: 0.405 local terms energy: -162.942571 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -16.779 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: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -865.365516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.365516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.365516 (E_RNA) where: Base-Base interactions energy: -598.276 where: short stacking energy: -273.752 Base-Backbone interact. energy: -0.701 local terms energy: -266.388726 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -33.777 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: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -844.662640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.662640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.662640 (E_RNA) where: Base-Base interactions energy: -585.368 where: short stacking energy: -250.423 Base-Backbone interact. energy: -1.649 local terms energy: -257.645816 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -42.212 tors. eta vs tors. theta energy: -70.509 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: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -799.704162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.704162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.704162 (E_RNA) where: Base-Base interactions energy: -546.359 where: short stacking energy: -244.367 Base-Backbone interact. energy: -0.078 local terms energy: -253.267207 where: bonds (distance) C4'-P energy: -42.422 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -72.991 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: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -736.892156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.892156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.892156 (E_RNA) where: Base-Base interactions energy: -510.202 where: short stacking energy: -220.035 Base-Backbone interact. energy: -1.125 local terms energy: -225.565062 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -61.945 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: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -723.800706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.800706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.800706 (E_RNA) where: Base-Base interactions energy: -487.609 where: short stacking energy: -229.188 Base-Backbone interact. energy: -0.238 local terms energy: -235.953586 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -44.672 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -58.770 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -616.818009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.818009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.818009 (E_RNA) where: Base-Base interactions energy: -414.500 where: short stacking energy: -192.414 Base-Backbone interact. energy: -0.228 local terms energy: -202.090099 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -36.507 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -49.212 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: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -556.991342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.991342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.991342 (E_RNA) where: Base-Base interactions energy: -351.030 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.268 local terms energy: -205.693025 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -42.270 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: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -442.973278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.973278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.973278 (E_RNA) where: Base-Base interactions energy: -279.633 where: short stacking energy: -134.484 Base-Backbone interact. energy: -1.447 local terms energy: -161.892682 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -17.608 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: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -339.055986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.055986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.055986 (E_RNA) where: Base-Base interactions energy: -192.864 where: short stacking energy: -110.362 Base-Backbone interact. energy: -1.196 local terms energy: -144.996058 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -15.289 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: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -318.501540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.501540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.501540 (E_RNA) where: Base-Base interactions energy: -183.424 where: short stacking energy: -97.857 Base-Backbone interact. energy: -1.621 local terms energy: -133.455723 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -5.167 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: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -859.523366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.523366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.523366 (E_RNA) where: Base-Base interactions energy: -592.352 where: short stacking energy: -252.127 Base-Backbone interact. energy: -0.423 local terms energy: -266.748254 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -77.886 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: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -845.763436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.763436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.763436 (E_RNA) where: Base-Base interactions energy: -594.052 where: short stacking energy: -260.794 Base-Backbone interact. energy: -0.765 local terms energy: -250.945828 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -76.431 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -737.575667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.575667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.575667 (E_RNA) where: Base-Base interactions energy: -494.094 where: short stacking energy: -226.826 Base-Backbone interact. energy: -0.708 local terms energy: -242.773753 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -61.339 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: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -779.237954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.237954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.237954 (E_RNA) where: Base-Base interactions energy: -545.976 where: short stacking energy: -247.307 Base-Backbone interact. energy: 2.812 local terms energy: -236.073740 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -68.230 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: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -730.738024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.738024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.738024 (E_RNA) where: Base-Base interactions energy: -493.738 where: short stacking energy: -215.727 Base-Backbone interact. energy: -0.416 local terms energy: -236.584118 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -65.477 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: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -639.206012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.206012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.206012 (E_RNA) where: Base-Base interactions energy: -429.234 where: short stacking energy: -198.248 Base-Backbone interact. energy: -0.324 local terms energy: -209.647671 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -53.225 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: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -544.024853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.024853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.024853 (E_RNA) where: Base-Base interactions energy: -346.792 where: short stacking energy: -149.414 Base-Backbone interact. energy: -0.496 local terms energy: -196.736983 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -41.349 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: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -420.439987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.439987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.439987 (E_RNA) where: Base-Base interactions energy: -245.681 where: short stacking energy: -123.240 Base-Backbone interact. energy: 0.412 local terms energy: -175.171155 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -54.026 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -21.322 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: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -398.696180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.696180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.696180 (E_RNA) where: Base-Base interactions energy: -246.157 where: short stacking energy: -111.719 Base-Backbone interact. energy: -2.106 local terms energy: -150.433032 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -4.321 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: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -359.158151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.158151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.158151 (E_RNA) where: Base-Base interactions energy: -207.787 where: short stacking energy: -115.906 Base-Backbone interact. energy: -1.105 local terms energy: -150.266511 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -15.805 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -854.427155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.427155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.427155 (E_RNA) where: Base-Base interactions energy: -590.601 where: short stacking energy: -249.552 Base-Backbone interact. energy: -0.604 local terms energy: -263.222440 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -46.192 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -75.241 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: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -840.118094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.118094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.118094 (E_RNA) where: Base-Base interactions energy: -586.188 where: short stacking energy: -258.538 Base-Backbone interact. energy: -0.272 local terms energy: -253.657524 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -73.611 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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -764.696054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.696054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.696054 (E_RNA) where: Base-Base interactions energy: -523.361 where: short stacking energy: -225.909 Base-Backbone interact. energy: -1.306 local terms energy: -240.028587 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -31.951 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: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -783.544350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.544350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.544350 (E_RNA) where: Base-Base interactions energy: -537.011 where: short stacking energy: -232.280 Base-Backbone interact. energy: -1.795 local terms energy: -244.738078 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -68.011 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: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -712.930237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.930237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.930237 (E_RNA) where: Base-Base interactions energy: -498.476 where: short stacking energy: -218.960 Base-Backbone interact. energy: -0.358 local terms energy: -214.096173 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -61.293 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: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -591.512729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.512729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.512729 (E_RNA) where: Base-Base interactions energy: -405.753 where: short stacking energy: -182.951 Base-Backbone interact. energy: -2.271 local terms energy: -183.488465 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -39.231 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: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -539.938891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.938891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.938891 (E_RNA) where: Base-Base interactions energy: -346.765 where: short stacking energy: -176.493 Base-Backbone interact. energy: -0.923 local terms energy: -192.250516 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -42.788 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: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -441.814889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.814889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.814889 (E_RNA) where: Base-Base interactions energy: -275.082 where: short stacking energy: -118.568 Base-Backbone interact. energy: -1.090 local terms energy: -165.642918 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -19.969 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: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -430.037323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.037323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.037323 (E_RNA) where: Base-Base interactions energy: -255.366 where: short stacking energy: -140.266 Base-Backbone interact. energy: 2.546 local terms energy: -177.217344 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -21.058 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: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -307.962954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.962954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.962954 (E_RNA) where: Base-Base interactions energy: -158.723 where: short stacking energy: -87.088 Base-Backbone interact. energy: 0.567 local terms energy: -149.806663 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -3.170 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: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -858.397785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.397785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.397785 (E_RNA) where: Base-Base interactions energy: -593.306 where: short stacking energy: -248.645 Base-Backbone interact. energy: -3.100 local terms energy: -261.992642 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -71.257 Dist. restrs. and SS energy: 0.000 (S_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: 164 Temperature: 0.950000 Total energy: -849.584258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.584258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.584258 (E_RNA) where: Base-Base interactions energy: -581.455 where: short stacking energy: -251.958 Base-Backbone interact. energy: -0.322 local terms energy: -267.807235 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -74.834 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: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -811.330369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.330369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.330369 (E_RNA) where: Base-Base interactions energy: -545.549 where: short stacking energy: -239.766 Base-Backbone interact. energy: -0.637 local terms energy: -265.144578 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -41.956 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: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -744.279953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.279953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.279953 (E_RNA) where: Base-Base interactions energy: -493.596 where: short stacking energy: -236.873 Base-Backbone interact. energy: -1.465 local terms energy: -249.219223 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -67.648 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: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -723.548384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.548384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.548384 (E_RNA) where: Base-Base interactions energy: -493.715 where: short stacking energy: -214.835 Base-Backbone interact. energy: -1.713 local terms energy: -228.121159 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -62.788 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: 164 Temperature: 1.150000 Total energy: -604.117615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.117615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.117615 (E_RNA) where: Base-Base interactions energy: -393.088 where: short stacking energy: -181.445 Base-Backbone interact. energy: -0.755 local terms energy: -210.274586 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -47.717 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: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -582.950454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.950454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.950454 (E_RNA) where: Base-Base interactions energy: -381.651 where: short stacking energy: -194.613 Base-Backbone interact. energy: -0.731 local terms energy: -200.568616 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -47.791 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: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -459.934478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.934478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.934478 (E_RNA) where: Base-Base interactions energy: -299.678 where: short stacking energy: -124.397 Base-Backbone interact. energy: -0.851 local terms energy: -159.405181 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -28.009 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: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -431.429943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.429943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.429943 (E_RNA) where: Base-Base interactions energy: -260.913 where: short stacking energy: -127.304 Base-Backbone interact. energy: -0.785 local terms energy: -169.732011 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -17.373 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: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -315.700017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.700017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.700017 (E_RNA) where: Base-Base interactions energy: -170.330 where: short stacking energy: -98.303 Base-Backbone interact. energy: -0.624 local terms energy: -144.746251 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -14.126 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: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -849.478127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.478127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.478127 (E_RNA) where: Base-Base interactions energy: -582.269 where: short stacking energy: -255.205 Base-Backbone interact. energy: -2.992 local terms energy: -264.217350 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -37.759 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: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -850.172523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.172523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.172523 (E_RNA) where: Base-Base interactions energy: -572.701 where: short stacking energy: -253.825 Base-Backbone interact. energy: -1.856 local terms energy: -275.615585 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -76.960 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: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -822.960072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.960072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.960072 (E_RNA) where: Base-Base interactions energy: -565.105 where: short stacking energy: -251.535 Base-Backbone interact. energy: -0.591 local terms energy: -257.263691 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -43.512 tors. eta vs tors. theta energy: -73.145 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: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -750.460324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.460324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.460324 (E_RNA) where: Base-Base interactions energy: -517.125 where: short stacking energy: -222.203 Base-Backbone interact. energy: -0.501 local terms energy: -232.835191 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -68.050 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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -727.132051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.132051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.132051 (E_RNA) where: Base-Base interactions energy: -488.775 where: short stacking energy: -224.190 Base-Backbone interact. energy: -1.117 local terms energy: -237.239760 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -73.609 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: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -606.242019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.242019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.242019 (E_RNA) where: Base-Base interactions energy: -402.767 where: short stacking energy: -184.411 Base-Backbone interact. energy: -1.450 local terms energy: -202.024680 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -40.457 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: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -584.501324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.501324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.501324 (E_RNA) where: Base-Base interactions energy: -366.066 where: short stacking energy: -173.111 Base-Backbone interact. energy: -1.183 local terms energy: -217.251945 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -45.684 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: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -492.339207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.339207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.339207 (E_RNA) where: Base-Base interactions energy: -309.240 where: short stacking energy: -125.595 Base-Backbone interact. energy: 1.725 local terms energy: -184.824321 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -28.999 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: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -431.784446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.784446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.784446 (E_RNA) where: Base-Base interactions energy: -269.942 where: short stacking energy: -126.188 Base-Backbone interact. energy: -1.209 local terms energy: -160.633006 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -13.090 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: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -370.573830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.573830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.573830 (E_RNA) where: Base-Base interactions energy: -210.555 where: short stacking energy: -128.501 Base-Backbone interact. energy: -0.721 local terms energy: -159.298576 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -23.324 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: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -868.044921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.044921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.044921 (E_RNA) where: Base-Base interactions energy: -598.966 where: short stacking energy: -263.623 Base-Backbone interact. energy: -0.770 local terms energy: -268.308776 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -56.012 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -65.697 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: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -855.396326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.396326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.396326 (E_RNA) where: Base-Base interactions energy: -579.920 where: short stacking energy: -266.057 Base-Backbone interact. energy: -0.547 local terms energy: -274.928700 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -86.768 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: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -769.748544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.748544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.748544 (E_RNA) where: Base-Base interactions energy: -530.233 where: short stacking energy: -220.456 Base-Backbone interact. energy: -1.212 local terms energy: -238.303185 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -66.197 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: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -771.010032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.010032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.010032 (E_RNA) where: Base-Base interactions energy: -530.646 where: short stacking energy: -228.578 Base-Backbone interact. energy: -0.788 local terms energy: -239.575739 where: bonds (distance) C4'-P energy: -47.463 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -64.682 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: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -729.323380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.323380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.323380 (E_RNA) where: Base-Base interactions energy: -483.695 where: short stacking energy: -230.255 Base-Backbone interact. energy: -0.256 local terms energy: -245.373285 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -73.335 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: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -612.011967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.011967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.011967 (E_RNA) where: Base-Base interactions energy: -410.410 where: short stacking energy: -178.899 Base-Backbone interact. energy: -0.723 local terms energy: -200.878440 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -39.543 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: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -553.192114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.192114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.192114 (E_RNA) where: Base-Base interactions energy: -334.832 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.281 local terms energy: -218.079833 where: bonds (distance) C4'-P energy: -51.671 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -40.686 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: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -478.773599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.773599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.773599 (E_RNA) where: Base-Base interactions energy: -290.976 where: short stacking energy: -137.527 Base-Backbone interact. energy: -1.507 local terms energy: -186.290556 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -32.804 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: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -448.688116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.688116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.688116 (E_RNA) where: Base-Base interactions energy: -284.391 where: short stacking energy: -140.973 Base-Backbone interact. energy: -0.301 local terms energy: -163.996304 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -26.920 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: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -382.388854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.388854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.388854 (E_RNA) where: Base-Base interactions energy: -214.540 where: short stacking energy: -121.296 Base-Backbone interact. energy: -0.550 local terms energy: -167.298603 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -855.835128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.835128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.835128 (E_RNA) where: Base-Base interactions energy: -582.110 where: short stacking energy: -243.952 Base-Backbone interact. energy: -0.362 local terms energy: -273.362974 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -59.796 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -65.763 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: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -840.811826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.811826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.811826 (E_RNA) where: Base-Base interactions energy: -565.761 where: short stacking energy: -254.910 Base-Backbone interact. energy: -2.945 local terms energy: -272.105902 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -78.791 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -782.388766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.388766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.388766 (E_RNA) where: Base-Base interactions energy: -538.930 where: short stacking energy: -229.207 Base-Backbone interact. energy: 0.107 local terms energy: -243.566218 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -42.133 tors. eta vs tors. theta energy: -65.143 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: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -767.973651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.973651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.973651 (E_RNA) where: Base-Base interactions energy: -537.292 where: short stacking energy: -233.614 Base-Backbone interact. energy: -1.098 local terms energy: -229.583703 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -57.304 flat angles P-C4'-P energy: -21.872 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: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -723.598290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.598290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.598290 (E_RNA) where: Base-Base interactions energy: -477.312 where: short stacking energy: -232.209 Base-Backbone interact. energy: -0.718 local terms energy: -245.568132 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -69.572 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: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -572.791267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.791267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.791267 (E_RNA) where: Base-Base interactions energy: -380.039 where: short stacking energy: -172.416 Base-Backbone interact. energy: -0.614 local terms energy: -192.138089 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.000 (S_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: 167 Temperature: 1.200000 Total energy: -543.018829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.018829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.018829 (E_RNA) where: Base-Base interactions energy: -361.754 where: short stacking energy: -152.315 Base-Backbone interact. energy: 0.263 local terms energy: -181.527744 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -31.869 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: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -448.707711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.707711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.707711 (E_RNA) where: Base-Base interactions energy: -286.641 where: short stacking energy: -139.511 Base-Backbone interact. energy: 0.497 local terms energy: -162.563221 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -19.101 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: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -409.214540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.214540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.214540 (E_RNA) where: Base-Base interactions energy: -239.324 where: short stacking energy: -128.845 Base-Backbone interact. energy: -0.391 local terms energy: -169.499915 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -28.829 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: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -358.964922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.964922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.964922 (E_RNA) where: Base-Base interactions energy: -198.165 where: short stacking energy: -115.347 Base-Backbone interact. energy: 3.000 local terms energy: -163.800556 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -19.204 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: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -860.258467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.258467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.258467 (E_RNA) where: Base-Base interactions energy: -584.793 where: short stacking energy: -260.974 Base-Backbone interact. energy: -0.064 local terms energy: -275.401873 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -49.140 tors. eta vs tors. theta energy: -81.220 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: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -840.834211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.834211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.834211 (E_RNA) where: Base-Base interactions energy: -583.595 where: short stacking energy: -256.530 Base-Backbone interact. energy: -3.124 local terms energy: -254.115717 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -69.621 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: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -806.478642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.478642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.478642 (E_RNA) where: Base-Base interactions energy: -555.175 where: short stacking energy: -237.638 Base-Backbone interact. energy: -1.913 local terms energy: -249.390027 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -65.256 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: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -774.699800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.699800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.699800 (E_RNA) where: Base-Base interactions energy: -520.248 where: short stacking energy: -230.579 Base-Backbone interact. energy: -0.468 local terms energy: -253.983461 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -71.649 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: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -677.565175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.565175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.565175 (E_RNA) where: Base-Base interactions energy: -462.758 where: short stacking energy: -228.678 Base-Backbone interact. energy: 0.059 local terms energy: -214.866252 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -56.147 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: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -609.439721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.439721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.439721 (E_RNA) where: Base-Base interactions energy: -388.227 where: short stacking energy: -191.418 Base-Backbone interact. energy: -1.038 local terms energy: -220.174673 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -45.664 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: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -547.219552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.219552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.219552 (E_RNA) where: Base-Base interactions energy: -358.860 where: short stacking energy: -156.664 Base-Backbone interact. energy: -2.512 local terms energy: -185.847185 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -34.009 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: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -459.291085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.291085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.291085 (E_RNA) where: Base-Base interactions energy: -269.283 where: short stacking energy: -130.095 Base-Backbone interact. energy: -1.036 local terms energy: -188.971575 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -25.714 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: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -391.667830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.667830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.667830 (E_RNA) where: Base-Base interactions energy: -217.842 where: short stacking energy: -113.619 Base-Backbone interact. energy: -0.784 local terms energy: -173.041826 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -13.511 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -397.687894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.687894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.687894 (E_RNA) where: Base-Base interactions energy: -233.622 where: short stacking energy: -125.464 Base-Backbone interact. energy: -1.230 local terms energy: -162.836280 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -25.757 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: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -876.491853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.491853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.491853 (E_RNA) where: Base-Base interactions energy: -592.040 where: short stacking energy: -262.160 Base-Backbone interact. energy: -1.635 local terms energy: -282.816643 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -56.106 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -82.623 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: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -832.449038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.449038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.449038 (E_RNA) where: Base-Base interactions energy: -571.886 where: short stacking energy: -256.545 Base-Backbone interact. energy: -1.690 local terms energy: -258.872464 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -72.111 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: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -800.940074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.940074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.940074 (E_RNA) where: Base-Base interactions energy: -558.755 where: short stacking energy: -236.423 Base-Backbone interact. energy: -1.344 local terms energy: -240.841715 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -68.589 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: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -750.486137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.486137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.486137 (E_RNA) where: Base-Base interactions energy: -509.502 where: short stacking energy: -224.599 Base-Backbone interact. energy: -0.593 local terms energy: -240.392004 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -66.569 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: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -678.890710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.890710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.890710 (E_RNA) where: Base-Base interactions energy: -465.301 where: short stacking energy: -222.931 Base-Backbone interact. energy: -0.171 local terms energy: -213.419004 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -54.364 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: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -561.836518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.836518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.836518 (E_RNA) where: Base-Base interactions energy: -359.713 where: short stacking energy: -177.232 Base-Backbone interact. energy: 1.663 local terms energy: -203.787137 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -43.926 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: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -610.368500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.368500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.368500 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -169.411 Base-Backbone interact. energy: -1.627 local terms energy: -196.976214 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -36.134 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: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -500.970012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.970012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.970012 (E_RNA) where: Base-Base interactions energy: -325.161 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.180 local terms energy: -175.629081 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -34.205 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: 169 Temperature: 1.300000 Total energy: -417.028433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.028433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.028433 (E_RNA) where: Base-Base interactions energy: -242.814 where: short stacking energy: -116.233 Base-Backbone interact. energy: 0.734 local terms energy: -174.948040 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -13.585 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: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -367.744319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.744319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.744319 (E_RNA) where: Base-Base interactions energy: -215.457 where: short stacking energy: -105.468 Base-Backbone interact. energy: 0.829 local terms energy: -153.116348 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -10.388 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: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -873.777776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.777776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.777776 (E_RNA) where: Base-Base interactions energy: -595.465 where: short stacking energy: -265.785 Base-Backbone interact. energy: -2.296 local terms energy: -276.016253 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -59.093 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -80.279 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: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -833.887699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.887699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.887699 (E_RNA) where: Base-Base interactions energy: -587.033 where: short stacking energy: -249.369 Base-Backbone interact. energy: -0.811 local terms energy: -246.043925 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -33.516 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: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -803.420898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.420898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.420898 (E_RNA) where: Base-Base interactions energy: -548.388 where: short stacking energy: -236.230 Base-Backbone interact. energy: -2.015 local terms energy: -253.018566 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -52.199 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -71.264 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: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -760.481094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.481094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.481094 (E_RNA) where: Base-Base interactions energy: -510.140 where: short stacking energy: -223.848 Base-Backbone interact. energy: -1.398 local terms energy: -248.943213 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -56.813 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -66.498 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: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -665.845991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.845991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.845991 (E_RNA) where: Base-Base interactions energy: -433.413 where: short stacking energy: -202.004 Base-Backbone interact. energy: -0.289 local terms energy: -232.143941 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -60.415 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: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -582.038247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.038247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.038247 (E_RNA) where: Base-Base interactions energy: -372.916 where: short stacking energy: -178.105 Base-Backbone interact. energy: -0.122 local terms energy: -208.999917 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -41.418 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: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -591.784101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.784101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.784101 (E_RNA) where: Base-Base interactions energy: -400.784 where: short stacking energy: -171.316 Base-Backbone interact. energy: 1.734 local terms energy: -192.733665 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -43.809 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: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -500.309563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.309563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.309563 (E_RNA) where: Base-Base interactions energy: -325.226 where: short stacking energy: -138.883 Base-Backbone interact. energy: -0.650 local terms energy: -174.433473 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -26.185 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -415.207623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.207623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.207623 (E_RNA) where: Base-Base interactions energy: -248.564 where: short stacking energy: -125.798 Base-Backbone interact. energy: 0.215 local terms energy: -166.858928 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -25.870 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: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -373.068431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.068431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.068431 (E_RNA) where: Base-Base interactions energy: -232.577 where: short stacking energy: -118.962 Base-Backbone interact. energy: 2.148 local terms energy: -142.638902 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -10.006 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: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -874.701575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.701575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.701575 (E_RNA) where: Base-Base interactions energy: -597.885 where: short stacking energy: -274.103 Base-Backbone interact. energy: -0.610 local terms energy: -276.206076 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -42.820 tors. eta vs tors. theta energy: -79.360 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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -816.776214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.776214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.776214 (E_RNA) where: Base-Base interactions energy: -563.585 where: short stacking energy: -259.253 Base-Backbone interact. energy: -0.807 local terms energy: -252.384318 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -71.083 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: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -832.313851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.313851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.313851 (E_RNA) where: Base-Base interactions energy: -592.736 where: short stacking energy: -247.084 Base-Backbone interact. energy: -0.507 local terms energy: -239.070590 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -71.496 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: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -745.487475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.487475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.487475 (E_RNA) where: Base-Base interactions energy: -509.081 where: short stacking energy: -229.471 Base-Backbone interact. energy: 0.197 local terms energy: -236.604210 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -34.369 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: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -658.119248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.119248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.119248 (E_RNA) where: Base-Base interactions energy: -427.652 where: short stacking energy: -199.179 Base-Backbone interact. energy: -0.766 local terms energy: -229.701286 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -54.180 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: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -605.802527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.802527 (E_RNA) where: Base-Base interactions energy: -393.175 where: short stacking energy: -189.482 Base-Backbone interact. energy: -1.208 local terms energy: -211.419666 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -26.232 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: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -553.692347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.692347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.692347 (E_RNA) where: Base-Base interactions energy: -348.699 where: short stacking energy: -157.508 Base-Backbone interact. energy: 0.251 local terms energy: -205.244785 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -44.914 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: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -509.453017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.453017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.453017 (E_RNA) where: Base-Base interactions energy: -334.228 where: short stacking energy: -154.525 Base-Backbone interact. energy: -1.823 local terms energy: -173.402562 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -30.933 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: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -399.063462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.063462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.063462 (E_RNA) where: Base-Base interactions energy: -232.397 where: short stacking energy: -104.905 Base-Backbone interact. energy: -0.590 local terms energy: -166.075981 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -11.341 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: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -350.795649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.795649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.795649 (E_RNA) where: Base-Base interactions energy: -195.546 where: short stacking energy: -98.528 Base-Backbone interact. energy: 0.733 local terms energy: -155.982843 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -7.717 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: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -880.288568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.288568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.288568 (E_RNA) where: Base-Base interactions energy: -600.296 where: short stacking energy: -271.350 Base-Backbone interact. energy: 0.345 local terms energy: -280.337939 where: bonds (distance) C4'-P energy: -56.728 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -84.104 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: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -820.496054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.496054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.496054 (E_RNA) where: Base-Base interactions energy: -558.475 where: short stacking energy: -238.611 Base-Backbone interact. energy: -0.842 local terms energy: -261.178856 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -67.814 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: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -826.846635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.846635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.846635 (E_RNA) where: Base-Base interactions energy: -578.173 where: short stacking energy: -228.169 Base-Backbone interact. energy: -0.292 local terms energy: -248.382016 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -68.757 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: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -764.368950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.368950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.368950 (E_RNA) where: Base-Base interactions energy: -522.988 where: short stacking energy: -234.950 Base-Backbone interact. energy: 0.543 local terms energy: -241.923851 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -24.451 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: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -656.177693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.177693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.177693 (E_RNA) where: Base-Base interactions energy: -430.731 where: short stacking energy: -183.755 Base-Backbone interact. energy: -2.250 local terms energy: -223.196164 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -35.913 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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -652.326606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.326606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.326606 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -197.747 Base-Backbone interact. energy: -0.577 local terms energy: -216.557085 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -53.454 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: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -589.724694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.724694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.724694 (E_RNA) where: Base-Base interactions energy: -385.005 where: short stacking energy: -185.418 Base-Backbone interact. energy: -0.693 local terms energy: -204.026805 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -42.964 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: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -491.338140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.338140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.338140 (E_RNA) where: Base-Base interactions energy: -307.679 where: short stacking energy: -140.059 Base-Backbone interact. energy: -2.038 local terms energy: -181.621248 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -39.258 tors. eta vs tors. theta energy: -34.228 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: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -409.588979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.588979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.588979 (E_RNA) where: Base-Base interactions energy: -242.046 where: short stacking energy: -126.796 Base-Backbone interact. energy: -2.136 local terms energy: -165.407494 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -15.436 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: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -346.480647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.480647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.480647 (E_RNA) where: Base-Base interactions energy: -186.828 where: short stacking energy: -104.930 Base-Backbone interact. energy: -0.681 local terms energy: -158.971623 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -14.323 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: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -875.617482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.617482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.617482 (E_RNA) where: Base-Base interactions energy: -603.048 where: short stacking energy: -265.444 Base-Backbone interact. energy: -0.078 local terms energy: -272.492170 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -41.339 tors. eta vs tors. theta energy: -79.520 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: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -823.422816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.422816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.422816 (E_RNA) where: Base-Base interactions energy: -581.121 where: short stacking energy: -244.392 Base-Backbone interact. energy: -0.494 local terms energy: -241.807941 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -70.583 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: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -817.612400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.612400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.612400 (E_RNA) where: Base-Base interactions energy: -566.340 where: short stacking energy: -247.336 Base-Backbone interact. energy: -0.663 local terms energy: -250.609433 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -62.265 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: 173 Temperature: 1.050000 Total energy: -766.963204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.963204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.963204 (E_RNA) where: Base-Base interactions energy: -537.281 where: short stacking energy: -229.555 Base-Backbone interact. energy: -1.382 local terms energy: -228.299761 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -65.581 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: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -676.359525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.359525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.359525 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -212.018 Base-Backbone interact. energy: -0.687 local terms energy: -241.550519 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -60.575 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: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -655.843316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.843316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.843316 (E_RNA) where: Base-Base interactions energy: -432.189 where: short stacking energy: -191.244 Base-Backbone interact. energy: -1.820 local terms energy: -221.835006 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -56.749 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: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -537.512731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.512731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.512731 (E_RNA) where: Base-Base interactions energy: -334.395 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.642 local terms energy: -202.476244 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -35.247 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: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -462.094605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.094605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.094605 (E_RNA) where: Base-Base interactions energy: -284.751 where: short stacking energy: -130.035 Base-Backbone interact. energy: -1.104 local terms energy: -176.238826 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -25.537 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: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -461.166813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.166813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.166813 (E_RNA) where: Base-Base interactions energy: -283.124 where: short stacking energy: -141.419 Base-Backbone interact. energy: -0.669 local terms energy: -177.373956 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -36.561 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: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -368.011386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.011386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.011386 (E_RNA) where: Base-Base interactions energy: -217.713 where: short stacking energy: -123.617 Base-Backbone interact. energy: -1.081 local terms energy: -149.217815 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -16.393 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: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -871.184805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.184805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.184805 (E_RNA) where: Base-Base interactions energy: -605.641 where: short stacking energy: -267.945 Base-Backbone interact. energy: -0.086 local terms energy: -265.457828 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -78.194 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: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -827.469091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.469091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.469091 (E_RNA) where: Base-Base interactions energy: -582.201 where: short stacking energy: -236.516 Base-Backbone interact. energy: -0.064 local terms energy: -245.203908 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -69.170 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -807.950610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.950610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.950610 (E_RNA) where: Base-Base interactions energy: -546.048 where: short stacking energy: -241.850 Base-Backbone interact. energy: -1.634 local terms energy: -260.269013 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -76.952 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: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -745.340277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.340277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.340277 (E_RNA) where: Base-Base interactions energy: -511.109 where: short stacking energy: -221.926 Base-Backbone interact. energy: 0.056 local terms energy: -234.286563 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -62.049 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: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -674.492486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.492486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.492486 (E_RNA) where: Base-Base interactions energy: -453.220 where: short stacking energy: -203.625 Base-Backbone interact. energy: -1.885 local terms energy: -219.387623 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -62.263 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: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -633.960818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.960818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.960818 (E_RNA) where: Base-Base interactions energy: -417.577 where: short stacking energy: -197.593 Base-Backbone interact. energy: -2.249 local terms energy: -214.134664 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -53.871 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: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -540.225484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.225484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.225484 (E_RNA) where: Base-Base interactions energy: -344.876 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.703 local terms energy: -194.646947 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -39.240 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: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -490.096300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.096300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.096300 (E_RNA) where: Base-Base interactions energy: -314.103 where: short stacking energy: -139.275 Base-Backbone interact. energy: -1.594 local terms energy: -174.398654 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -18.376 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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -437.595066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.595066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.595066 (E_RNA) where: Base-Base interactions energy: -254.838 where: short stacking energy: -128.676 Base-Backbone interact. energy: -0.588 local terms energy: -182.169598 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -28.709 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: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -380.077980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.077980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.077980 (E_RNA) where: Base-Base interactions energy: -209.327 where: short stacking energy: -104.742 Base-Backbone interact. energy: -0.550 local terms energy: -170.200241 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -18.695 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: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -890.400523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.400523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.400523 (E_RNA) where: Base-Base interactions energy: -616.038 where: short stacking energy: -274.040 Base-Backbone interact. energy: -1.269 local terms energy: -273.092889 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -57.115 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -80.503 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: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -825.322579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.322579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.322579 (E_RNA) where: Base-Base interactions energy: -574.242 where: short stacking energy: -240.371 Base-Backbone interact. energy: -3.030 local terms energy: -248.050038 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -33.044 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: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -801.677498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.677498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.677498 (E_RNA) where: Base-Base interactions energy: -552.016 where: short stacking energy: -237.094 Base-Backbone interact. energy: -1.305 local terms energy: -248.355743 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -53.448 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -67.297 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: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -740.300182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.300182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.300182 (E_RNA) where: Base-Base interactions energy: -505.411 where: short stacking energy: -219.488 Base-Backbone interact. energy: -2.483 local terms energy: -232.406121 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -65.130 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: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -687.458844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.458844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.458844 (E_RNA) where: Base-Base interactions energy: -455.208 where: short stacking energy: -200.598 Base-Backbone interact. energy: 2.349 local terms energy: -234.600088 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -56.984 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: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -681.214590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.214590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.214590 (E_RNA) where: Base-Base interactions energy: -446.424 where: short stacking energy: -211.062 Base-Backbone interact. energy: -2.145 local terms energy: -232.645236 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -64.516 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: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -554.828345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.828345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.828345 (E_RNA) where: Base-Base interactions energy: -372.742 where: short stacking energy: -179.997 Base-Backbone interact. energy: 1.035 local terms energy: -183.121718 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -39.547 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: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -528.703840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.703840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.703840 (E_RNA) where: Base-Base interactions energy: -358.094 where: short stacking energy: -153.349 Base-Backbone interact. energy: -2.668 local terms energy: -167.941908 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -32.253 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: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -461.444563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.444563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.444563 (E_RNA) where: Base-Base interactions energy: -303.713 where: short stacking energy: -135.899 Base-Backbone interact. energy: -0.640 local terms energy: -157.091628 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -27.260 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: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -324.090907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.090907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.090907 (E_RNA) where: Base-Base interactions energy: -176.617 where: short stacking energy: -100.675 Base-Backbone interact. energy: -0.450 local terms energy: -147.023568 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -12.816 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: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -836.648430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.648430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.648430 (E_RNA) where: Base-Base interactions energy: -582.074 where: short stacking energy: -240.841 Base-Backbone interact. energy: -0.331 local terms energy: -254.243124 where: bonds (distance) C4'-P energy: -53.156 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -71.279 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -858.769522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.769522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.769522 (E_RNA) where: Base-Base interactions energy: -580.141 where: short stacking energy: -260.546 Base-Backbone interact. energy: -1.039 local terms energy: -277.590346 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -79.723 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: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -811.065914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.065914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.065914 (E_RNA) where: Base-Base interactions energy: -548.298 where: short stacking energy: -235.300 Base-Backbone interact. energy: -1.110 local terms energy: -261.657787 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -73.328 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: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -734.060922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.060922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.060922 (E_RNA) where: Base-Base interactions energy: -497.316 where: short stacking energy: -220.841 Base-Backbone interact. energy: 0.150 local terms energy: -236.894038 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -47.346 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -57.010 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: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -667.420139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.420139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.420139 (E_RNA) where: Base-Base interactions energy: -449.651 where: short stacking energy: -201.988 Base-Backbone interact. energy: -0.423 local terms energy: -217.345776 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -58.370 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: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -662.384205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.384205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.384205 (E_RNA) where: Base-Base interactions energy: -450.290 where: short stacking energy: -218.409 Base-Backbone interact. energy: -0.932 local terms energy: -211.162007 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -55.368 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: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -547.761762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.761762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.761762 (E_RNA) where: Base-Base interactions energy: -354.372 where: short stacking energy: -180.707 Base-Backbone interact. energy: 0.841 local terms energy: -194.230959 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -46.533 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: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -555.195230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.195230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.195230 (E_RNA) where: Base-Base interactions energy: -372.951 where: short stacking energy: -163.905 Base-Backbone interact. energy: 0.034 local terms energy: -182.277647 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -34.753 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: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -368.310364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.310364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.310364 (E_RNA) where: Base-Base interactions energy: -224.341 where: short stacking energy: -111.586 Base-Backbone interact. energy: 0.978 local terms energy: -144.946857 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -12.024 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: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -369.811261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.811261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.811261 (E_RNA) where: Base-Base interactions energy: -221.186 where: short stacking energy: -109.678 Base-Backbone interact. energy: -0.151 local terms energy: -148.473328 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -14.664 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: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -842.482905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.482905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.482905 (E_RNA) where: Base-Base interactions energy: -592.560 where: short stacking energy: -247.573 Base-Backbone interact. energy: -0.252 local terms energy: -249.670468 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -26.070 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: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -874.965694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.965694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.965694 (E_RNA) where: Base-Base interactions energy: -592.975 where: short stacking energy: -268.682 Base-Backbone interact. energy: -0.700 local terms energy: -281.290336 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -55.667 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -81.287 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: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -798.598299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.598299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.598299 (E_RNA) where: Base-Base interactions energy: -548.531 where: short stacking energy: -250.343 Base-Backbone interact. energy: -0.960 local terms energy: -249.107081 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -73.947 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: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -720.113931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.113931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.113931 (E_RNA) where: Base-Base interactions energy: -488.818 where: short stacking energy: -219.129 Base-Backbone interact. energy: -1.038 local terms energy: -230.258126 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -49.917 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -64.228 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: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -685.145543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.145543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.145543 (E_RNA) where: Base-Base interactions energy: -463.802 where: short stacking energy: -208.614 Base-Backbone interact. energy: 1.949 local terms energy: -223.292640 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -63.859 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: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -574.758549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.758549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.758549 (E_RNA) where: Base-Base interactions energy: -355.931 where: short stacking energy: -179.525 Base-Backbone interact. energy: 0.339 local terms energy: -219.166925 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -45.071 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: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -631.009706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.009706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.009706 (E_RNA) where: Base-Base interactions energy: -424.935 where: short stacking energy: -198.599 Base-Backbone interact. energy: 1.422 local terms energy: -207.497360 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -52.097 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: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -545.923160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.923160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.923160 (E_RNA) where: Base-Base interactions energy: -360.179 where: short stacking energy: -178.229 Base-Backbone interact. energy: -0.907 local terms energy: -184.837614 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -35.066 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: 177 Temperature: 1.300000 Total energy: -375.713764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.713764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.713764 (E_RNA) where: Base-Base interactions energy: -208.780 where: short stacking energy: -105.241 Base-Backbone interact. energy: -0.063 local terms energy: -166.871101 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -21.916 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: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -361.928318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.928318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.928318 (E_RNA) where: Base-Base interactions energy: -211.931 where: short stacking energy: -96.912 Base-Backbone interact. energy: -0.956 local terms energy: -149.041212 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -8.432 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: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -887.186465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.186465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.186465 (E_RNA) where: Base-Base interactions energy: -609.088 where: short stacking energy: -284.383 Base-Backbone interact. energy: -0.049 local terms energy: -278.049573 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -41.807 tors. eta vs tors. theta energy: -83.269 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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -844.561958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.561958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.561958 (E_RNA) where: Base-Base interactions energy: -592.135 where: short stacking energy: -236.927 Base-Backbone interact. energy: -0.420 local terms energy: -252.006528 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -67.668 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: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -802.409743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.409743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.409743 (E_RNA) where: Base-Base interactions energy: -540.752 where: short stacking energy: -246.931 Base-Backbone interact. energy: -1.497 local terms energy: -260.160323 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -75.823 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: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -728.881980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.881980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.881980 (E_RNA) where: Base-Base interactions energy: -485.267 where: short stacking energy: -226.958 Base-Backbone interact. energy: 0.659 local terms energy: -244.273845 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -37.218 tors. eta vs tors. theta energy: -67.533 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: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -702.734053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.734053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.734053 (E_RNA) where: Base-Base interactions energy: -465.188 where: short stacking energy: -205.486 Base-Backbone interact. energy: -1.332 local terms energy: -236.214613 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -57.239 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: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -571.232065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.232065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.232065 (E_RNA) where: Base-Base interactions energy: -357.461 where: short stacking energy: -173.753 Base-Backbone interact. energy: -0.674 local terms energy: -213.096986 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -44.828 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: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -602.007153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.007153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.007153 (E_RNA) where: Base-Base interactions energy: -387.322 where: short stacking energy: -171.313 Base-Backbone interact. energy: -1.905 local terms energy: -212.780076 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -40.922 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: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -541.583126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.583126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.583126 (E_RNA) where: Base-Base interactions energy: -362.361 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.432 local terms energy: -178.790693 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -30.018 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: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -377.631207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.631207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.631207 (E_RNA) where: Base-Base interactions energy: -206.689 where: short stacking energy: -103.942 Base-Backbone interact. energy: 0.662 local terms energy: -171.604493 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -14.869 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: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -356.553653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.553653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.553653 (E_RNA) where: Base-Base interactions energy: -204.869 where: short stacking energy: -111.006 Base-Backbone interact. energy: -0.019 local terms energy: -151.665587 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -13.049 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: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -887.719454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.719454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.719454 (E_RNA) where: Base-Base interactions energy: -609.143 where: short stacking energy: -273.302 Base-Backbone interact. energy: -0.883 local terms energy: -277.693469 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -58.766 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -84.955 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: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -848.112077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.112077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.112077 (E_RNA) where: Base-Base interactions energy: -607.882 where: short stacking energy: -243.558 Base-Backbone interact. energy: 0.064 local terms energy: -240.294115 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -70.797 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: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -810.397294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.397294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.397294 (E_RNA) where: Base-Base interactions energy: -552.751 where: short stacking energy: -251.740 Base-Backbone interact. energy: -0.740 local terms energy: -256.905768 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -75.792 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: 179 Temperature: 1.050000 Total energy: -711.180451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.180451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.180451 (E_RNA) where: Base-Base interactions energy: -475.273 where: short stacking energy: -217.424 Base-Backbone interact. energy: -1.155 local terms energy: -234.752424 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -58.330 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -673.361924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.361924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.361924 (E_RNA) where: Base-Base interactions energy: -455.345 where: short stacking energy: -184.566 Base-Backbone interact. energy: -1.448 local terms energy: -216.568608 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -42.391 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: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -628.658947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.658947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.658947 (E_RNA) where: Base-Base interactions energy: -407.908 where: short stacking energy: -190.476 Base-Backbone interact. energy: -0.750 local terms energy: -220.001494 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -42.977 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: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -567.196299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.196299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.196299 (E_RNA) where: Base-Base interactions energy: -364.936 where: short stacking energy: -181.133 Base-Backbone interact. energy: -0.618 local terms energy: -201.642435 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -42.514 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: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -566.946882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.946882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.946882 (E_RNA) where: Base-Base interactions energy: -365.070 where: short stacking energy: -178.746 Base-Backbone interact. energy: -0.231 local terms energy: -201.646468 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -37.607 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -366.465849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.465849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.465849 (E_RNA) where: Base-Base interactions energy: -212.015 where: short stacking energy: -106.062 Base-Backbone interact. energy: -0.744 local terms energy: -153.706895 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -9.779 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: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -301.255839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.255839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.255839 (E_RNA) where: Base-Base interactions energy: -154.070 where: short stacking energy: -97.148 Base-Backbone interact. energy: -0.533 local terms energy: -146.652632 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -9.307 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: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -867.217747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.217747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.217747 (E_RNA) where: Base-Base interactions energy: -613.183 where: short stacking energy: -253.689 Base-Backbone interact. energy: 0.733 local terms energy: -254.767273 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -72.790 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: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -862.797280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.797280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.797280 (E_RNA) where: Base-Base interactions energy: -611.096 where: short stacking energy: -263.767 Base-Backbone interact. energy: -0.555 local terms energy: -251.146453 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -76.944 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: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -811.328908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.328908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.328908 (E_RNA) where: Base-Base interactions energy: -553.600 where: short stacking energy: -242.089 Base-Backbone interact. energy: 1.297 local terms energy: -259.025929 where: bonds (distance) C4'-P energy: -50.059 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -72.847 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: 180 Temperature: 1.050000 Total energy: -730.884042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.884042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.884042 (E_RNA) where: Base-Base interactions energy: -509.177 where: short stacking energy: -217.719 Base-Backbone interact. energy: -0.247 local terms energy: -221.460638 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -60.741 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -652.890825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.890825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.890825 (E_RNA) where: Base-Base interactions energy: -437.886 where: short stacking energy: -191.527 Base-Backbone interact. energy: -0.877 local terms energy: -214.127809 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -53.994 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: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -651.783049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.783049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.783049 (E_RNA) where: Base-Base interactions energy: -447.761 where: short stacking energy: -202.172 Base-Backbone interact. energy: -1.001 local terms energy: -203.021309 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -54.065 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: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -551.756444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.756444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.756444 (E_RNA) where: Base-Base interactions energy: -360.129 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.460 local terms energy: -191.166880 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -33.635 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: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -549.854920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.854920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.854920 (E_RNA) where: Base-Base interactions energy: -359.116 where: short stacking energy: -173.551 Base-Backbone interact. energy: -0.680 local terms energy: -190.058996 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -41.537 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: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -363.046439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.046439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.046439 (E_RNA) where: Base-Base interactions energy: -200.879 where: short stacking energy: -103.133 Base-Backbone interact. energy: -1.152 local terms energy: -161.014588 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -13.998 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: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -281.833473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.833473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.833473 (E_RNA) where: Base-Base interactions energy: -153.393 where: short stacking energy: -89.163 Base-Backbone interact. energy: -0.919 local terms energy: -127.521884 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -3.997 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: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -872.909299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.909299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.909299 (E_RNA) where: Base-Base interactions energy: -615.610 where: short stacking energy: -253.353 Base-Backbone interact. energy: -0.955 local terms energy: -256.344239 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -69.694 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: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -824.134775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.134775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.134775 (E_RNA) where: Base-Base interactions energy: -548.731 where: short stacking energy: -249.586 Base-Backbone interact. energy: -1.708 local terms energy: -273.696096 where: bonds (distance) C4'-P energy: -52.770 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -76.421 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: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -856.293564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.293564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.293564 (E_RNA) where: Base-Base interactions energy: -608.622 where: short stacking energy: -254.798 Base-Backbone interact. energy: -1.150 local terms energy: -246.521731 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -71.515 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: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -748.883812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.883812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.883812 (E_RNA) where: Base-Base interactions energy: -512.275 where: short stacking energy: -223.724 Base-Backbone interact. energy: 4.165 local terms energy: -240.774010 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -56.703 flat angles P-C4'-P energy: -38.180 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: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -695.898739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.898739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.898739 (E_RNA) where: Base-Base interactions energy: -456.584 where: short stacking energy: -211.157 Base-Backbone interact. energy: -1.568 local terms energy: -237.747480 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -62.483 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: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -650.104094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.104094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.104094 (E_RNA) where: Base-Base interactions energy: -454.560 where: short stacking energy: -179.798 Base-Backbone interact. energy: -1.396 local terms energy: -194.148858 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -43.215 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: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -566.334746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.334746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.334746 (E_RNA) where: Base-Base interactions energy: -358.787 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.935 local terms energy: -206.613030 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -41.167 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: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -535.563517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.563517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.563517 (E_RNA) where: Base-Base interactions energy: -355.290 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.485 local terms energy: -179.787696 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -26.714 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: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -355.779620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.779620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.779620 (E_RNA) where: Base-Base interactions energy: -189.342 where: short stacking energy: -103.338 Base-Backbone interact. energy: -1.341 local terms energy: -165.097290 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -11.980 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -302.954584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.954584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.954584 (E_RNA) where: Base-Base interactions energy: -160.946 where: short stacking energy: -97.825 Base-Backbone interact. energy: -0.477 local terms energy: -141.531666 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -3.628 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: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -866.254079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.254079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.254079 (E_RNA) where: Base-Base interactions energy: -589.941 where: short stacking energy: -239.563 Base-Backbone interact. energy: -2.427 local terms energy: -273.886189 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -59.747 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -70.529 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: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -808.629365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.629365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.629365 (E_RNA) where: Base-Base interactions energy: -542.839 where: short stacking energy: -239.413 Base-Backbone interact. energy: -2.450 local terms energy: -263.340947 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -72.872 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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -857.368660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.368660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.368660 (E_RNA) where: Base-Base interactions energy: -605.674 where: short stacking energy: -266.035 Base-Backbone interact. energy: -0.189 local terms energy: -251.505750 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -74.732 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: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -761.739654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.739654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.739654 (E_RNA) where: Base-Base interactions energy: -509.218 where: short stacking energy: -231.496 Base-Backbone interact. energy: -1.584 local terms energy: -250.937321 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -67.319 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: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -640.453811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.453811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.453811 (E_RNA) where: Base-Base interactions energy: -437.054 where: short stacking energy: -184.613 Base-Backbone interact. energy: 1.066 local terms energy: -204.466028 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -41.666 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: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -684.362305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.362305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.362305 (E_RNA) where: Base-Base interactions energy: -461.565 where: short stacking energy: -214.949 Base-Backbone interact. energy: -0.290 local terms energy: -222.506685 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -58.642 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: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -595.053447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.053447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.053447 (E_RNA) where: Base-Base interactions energy: -398.724 where: short stacking energy: -166.287 Base-Backbone interact. energy: 0.644 local terms energy: -196.973164 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -39.517 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: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -538.332400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.332400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.332400 (E_RNA) where: Base-Base interactions energy: -350.359 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.022 local terms energy: -187.952185 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -37.623 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: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -318.160948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.160948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.160948 (E_RNA) where: Base-Base interactions energy: -166.233 where: short stacking energy: -92.267 Base-Backbone interact. energy: 7.170 local terms energy: -159.097859 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -8.071 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: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -351.987894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.987894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.987894 (E_RNA) where: Base-Base interactions energy: -184.643 where: short stacking energy: -97.166 Base-Backbone interact. energy: -0.711 local terms energy: -166.633750 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -41.072 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -9.753 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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -875.782781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.782781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.782781 (E_RNA) where: Base-Base interactions energy: -614.393 where: short stacking energy: -244.026 Base-Backbone interact. energy: -0.038 local terms energy: -261.351453 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -72.712 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: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -841.558169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.558169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.558169 (E_RNA) where: Base-Base interactions energy: -576.843 where: short stacking energy: -244.950 Base-Backbone interact. energy: -2.072 local terms energy: -262.643289 where: bonds (distance) C4'-P energy: -50.765 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -73.041 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: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -826.891897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.891897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.891897 (E_RNA) where: Base-Base interactions energy: -588.603 where: short stacking energy: -250.292 Base-Backbone interact. energy: -0.931 local terms energy: -237.358327 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -67.959 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: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -746.665268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.665268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.665268 (E_RNA) where: Base-Base interactions energy: -522.926 where: short stacking energy: -216.033 Base-Backbone interact. energy: -1.077 local terms energy: -222.661951 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -62.478 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: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -687.799655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.799655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.799655 (E_RNA) where: Base-Base interactions energy: -450.694 where: short stacking energy: -203.083 Base-Backbone interact. energy: -0.588 local terms energy: -236.517912 where: bonds (distance) C4'-P energy: -56.344 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -50.074 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: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -699.934004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.934004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.934004 (E_RNA) where: Base-Base interactions energy: -469.170 where: short stacking energy: -217.220 Base-Backbone interact. energy: -0.001 local terms energy: -230.762196 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -56.205 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: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -573.176238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.176238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.176238 (E_RNA) where: Base-Base interactions energy: -371.420 where: short stacking energy: -168.402 Base-Backbone interact. energy: -2.017 local terms energy: -199.740053 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -41.241 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: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -549.669859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.669859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.669859 (E_RNA) where: Base-Base interactions energy: -358.692 where: short stacking energy: -179.366 Base-Backbone interact. energy: 1.177 local terms energy: -192.155290 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -43.734 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: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -317.040971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.040971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.040971 (E_RNA) where: Base-Base interactions energy: -156.207 where: short stacking energy: -77.559 Base-Backbone interact. energy: -2.026 local terms energy: -158.807483 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -4.231 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: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -358.023501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.023501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.023501 (E_RNA) where: Base-Base interactions energy: -208.404 where: short stacking energy: -102.534 Base-Backbone interact. energy: -1.666 local terms energy: -147.953172 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -14.160 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: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -867.967923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.967923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.967923 (E_RNA) where: Base-Base interactions energy: -609.683 where: short stacking energy: -260.545 Base-Backbone interact. energy: -1.139 local terms energy: -257.145836 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -56.219 flat angles C4'-P-C4' energy: -53.253 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -72.444 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: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -821.633302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.633302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.633302 (E_RNA) where: Base-Base interactions energy: -556.966 where: short stacking energy: -241.408 Base-Backbone interact. energy: -0.761 local terms energy: -263.906433 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -75.210 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: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -836.626084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.626084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.626084 (E_RNA) where: Base-Base interactions energy: -594.874 where: short stacking energy: -254.484 Base-Backbone interact. energy: -0.234 local terms energy: -241.518671 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -73.390 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: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -736.514643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.514643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.514643 (E_RNA) where: Base-Base interactions energy: -503.115 where: short stacking energy: -218.215 Base-Backbone interact. energy: -0.597 local terms energy: -232.802607 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -59.809 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: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -713.045693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.045693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.045693 (E_RNA) where: Base-Base interactions energy: -483.812 where: short stacking energy: -234.507 Base-Backbone interact. energy: -0.346 local terms energy: -228.888268 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -56.738 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: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -636.902614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.902614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.902614 (E_RNA) where: Base-Base interactions energy: -446.337 where: short stacking energy: -189.273 Base-Backbone interact. energy: -1.393 local terms energy: -189.172563 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -35.896 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: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -558.118452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.118452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.118452 (E_RNA) where: Base-Base interactions energy: -364.528 where: short stacking energy: -172.681 Base-Backbone interact. energy: -1.228 local terms energy: -192.362799 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -38.875 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: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -588.810833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.810833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.810833 (E_RNA) where: Base-Base interactions energy: -384.033 where: short stacking energy: -190.700 Base-Backbone interact. energy: 0.811 local terms energy: -205.588952 where: bonds (distance) C4'-P energy: -41.738 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -50.153 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -37.804 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: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -382.590340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.590340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.590340 (E_RNA) where: Base-Base interactions energy: -208.919 where: short stacking energy: -107.916 Base-Backbone interact. energy: -0.603 local terms energy: -173.068713 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -19.158 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: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -348.750633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.750633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.750633 (E_RNA) where: Base-Base interactions energy: -196.062 where: short stacking energy: -94.264 Base-Backbone interact. energy: -0.056 local terms energy: -152.632701 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -13.470 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: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -864.260674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.260674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.260674 (E_RNA) where: Base-Base interactions energy: -604.756 where: short stacking energy: -254.178 Base-Backbone interact. energy: -0.364 local terms energy: -259.140772 where: bonds (distance) C4'-P energy: -51.064 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -76.862 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: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -864.700629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.700629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.700629 (E_RNA) where: Base-Base interactions energy: -602.156 where: short stacking energy: -249.671 Base-Backbone interact. energy: -1.188 local terms energy: -261.355788 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -76.029 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: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -810.442163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.442163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.442163 (E_RNA) where: Base-Base interactions energy: -566.728 where: short stacking energy: -244.793 Base-Backbone interact. energy: -0.878 local terms energy: -242.835885 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -72.561 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: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -718.812613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.812613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.812613 (E_RNA) where: Base-Base interactions energy: -495.805 where: short stacking energy: -214.092 Base-Backbone interact. energy: -0.658 local terms energy: -222.349058 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -42.691 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -60.632 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: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -684.381713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.381713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.381713 (E_RNA) where: Base-Base interactions energy: -453.184 where: short stacking energy: -196.897 Base-Backbone interact. energy: -1.355 local terms energy: -229.842684 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -33.297 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: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -633.213271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.213271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.213271 (E_RNA) where: Base-Base interactions energy: -428.002 where: short stacking energy: -191.174 Base-Backbone interact. energy: -1.168 local terms energy: -204.042770 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -46.373 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: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -559.300298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.300298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.300298 (E_RNA) where: Base-Base interactions energy: -352.916 where: short stacking energy: -189.214 Base-Backbone interact. energy: -0.715 local terms energy: -205.669298 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -43.149 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: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -538.445968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.445968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.445968 (E_RNA) where: Base-Base interactions energy: -344.383 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.734 local terms energy: -193.329280 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -37.881 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: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -468.671006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.671006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.671006 (E_RNA) where: Base-Base interactions energy: -285.098 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.817 local terms energy: -182.755984 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -29.706 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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -343.383336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.383336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.383336 (E_RNA) where: Base-Base interactions energy: -192.455 where: short stacking energy: -90.006 Base-Backbone interact. energy: -0.581 local terms energy: -150.347413 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -10.797 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: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -875.564747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.564747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.564747 (E_RNA) where: Base-Base interactions energy: -610.842 where: short stacking energy: -255.790 Base-Backbone interact. energy: -0.448 local terms energy: -264.274618 where: bonds (distance) C4'-P energy: -52.554 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -74.886 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: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -842.470114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.470114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.470114 (E_RNA) where: Base-Base interactions energy: -593.929 where: short stacking energy: -239.131 Base-Backbone interact. energy: -0.494 local terms energy: -248.047478 where: bonds (distance) C4'-P energy: -50.556 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -71.644 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: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -829.390044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.390044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.390044 (E_RNA) where: Base-Base interactions energy: -557.484 where: short stacking energy: -244.572 Base-Backbone interact. energy: -1.413 local terms energy: -270.492800 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -76.554 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: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -755.909150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.909150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.909150 (E_RNA) where: Base-Base interactions energy: -522.725 where: short stacking energy: -240.425 Base-Backbone interact. energy: -1.581 local terms energy: -231.603403 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -61.331 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: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -671.964009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.964009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.964009 (E_RNA) where: Base-Base interactions energy: -432.572 where: short stacking energy: -198.106 Base-Backbone interact. energy: -1.919 local terms energy: -237.473090 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -59.766 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: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -613.910629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.910629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.910629 (E_RNA) where: Base-Base interactions energy: -415.106 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.710 local terms energy: -198.094297 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -41.761 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: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -580.406961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.406961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.406961 (E_RNA) where: Base-Base interactions energy: -373.437 where: short stacking energy: -198.327 Base-Backbone interact. energy: -0.198 local terms energy: -206.772113 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -53.105 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: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -556.581176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.581176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.581176 (E_RNA) where: Base-Base interactions energy: -359.451 where: short stacking energy: -164.792 Base-Backbone interact. energy: -1.132 local terms energy: -195.997880 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -39.641 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: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -398.706374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.706374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.706374 (E_RNA) where: Base-Base interactions energy: -240.780 where: short stacking energy: -109.800 Base-Backbone interact. energy: -0.438 local terms energy: -157.488542 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -12.467 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: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -414.460441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.460441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.460441 (E_RNA) where: Base-Base interactions energy: -242.793 where: short stacking energy: -124.591 Base-Backbone interact. energy: 2.851 local terms energy: -174.518403 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -876.358225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.358225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.358225 (E_RNA) where: Base-Base interactions energy: -601.211 where: short stacking energy: -263.953 Base-Backbone interact. energy: -0.638 local terms energy: -274.509323 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -76.324 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: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -840.997364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.997364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.997364 (E_RNA) where: Base-Base interactions energy: -585.682 where: short stacking energy: -242.734 Base-Backbone interact. energy: -1.949 local terms energy: -253.366948 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -43.815 tors. eta vs tors. theta energy: -68.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -800.489098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.489098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.489098 (E_RNA) where: Base-Base interactions energy: -546.706 where: short stacking energy: -241.995 Base-Backbone interact. energy: -1.114 local terms energy: -252.669365 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -64.297 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: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -754.360959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.360959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.360959 (E_RNA) where: Base-Base interactions energy: -512.945 where: short stacking energy: -220.717 Base-Backbone interact. energy: -2.186 local terms energy: -239.230053 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -67.582 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: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -680.648854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.648854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.648854 (E_RNA) where: Base-Base interactions energy: -453.057 where: short stacking energy: -223.361 Base-Backbone interact. energy: -0.619 local terms energy: -226.972806 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -62.131 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: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -646.836085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.836085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.836085 (E_RNA) where: Base-Base interactions energy: -439.222 where: short stacking energy: -186.802 Base-Backbone interact. energy: 3.334 local terms energy: -210.947755 where: bonds (distance) C4'-P energy: -39.968 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -43.900 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: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -554.684762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.684762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.684762 (E_RNA) where: Base-Base interactions energy: -350.755 where: short stacking energy: -164.048 Base-Backbone interact. energy: 0.098 local terms energy: -204.027061 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -37.907 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: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -533.560983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.560983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.560983 (E_RNA) where: Base-Base interactions energy: -336.310 where: short stacking energy: -158.234 Base-Backbone interact. energy: 0.982 local terms energy: -198.232424 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -38.581 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: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -384.822538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.822538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.822538 (E_RNA) where: Base-Base interactions energy: -232.997 where: short stacking energy: -117.001 Base-Backbone interact. energy: 0.169 local terms energy: -151.994723 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -16.153 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: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -321.396181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.396181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.396181 (E_RNA) where: Base-Base interactions energy: -166.527 where: short stacking energy: -101.702 Base-Backbone interact. energy: -0.700 local terms energy: -154.168742 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -7.173 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: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -877.522082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.522082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.522082 (E_RNA) where: Base-Base interactions energy: -616.006 where: short stacking energy: -267.605 Base-Backbone interact. energy: -0.969 local terms energy: -260.546913 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -79.736 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: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -852.129626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.129626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.129626 (E_RNA) where: Base-Base interactions energy: -610.044 where: short stacking energy: -251.041 Base-Backbone interact. energy: -0.353 local terms energy: -241.732578 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -71.045 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: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -775.914818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.914818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.914818 (E_RNA) where: Base-Base interactions energy: -535.725 where: short stacking energy: -233.958 Base-Backbone interact. energy: -1.166 local terms energy: -239.023366 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -65.396 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: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -811.110360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.110360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.110360 (E_RNA) where: Base-Base interactions energy: -555.064 where: short stacking energy: -244.779 Base-Backbone interact. energy: -0.605 local terms energy: -255.441559 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -51.306 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -78.341 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: 188 Temperature: 1.100000 Total energy: -676.118978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.118978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.118978 (E_RNA) where: Base-Base interactions energy: -458.244 where: short stacking energy: -216.392 Base-Backbone interact. energy: -1.190 local terms energy: -216.685431 where: bonds (distance) C4'-P energy: -47.686 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -24.117 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: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -656.778885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.778885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.778885 (E_RNA) where: Base-Base interactions energy: -468.190 where: short stacking energy: -205.755 Base-Backbone interact. energy: -0.999 local terms energy: -187.590811 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.340 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: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -554.698167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.698167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.698167 (E_RNA) where: Base-Base interactions energy: -344.059 where: short stacking energy: -172.109 Base-Backbone interact. energy: -1.264 local terms energy: -209.374427 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -35.726 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: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -541.817734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.817734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.817734 (E_RNA) where: Base-Base interactions energy: -353.080 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.443 local terms energy: -188.294858 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -37.813 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: 188 Temperature: 1.300000 Total energy: -400.155908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.155908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.155908 (E_RNA) where: Base-Base interactions energy: -229.807 where: short stacking energy: -124.373 Base-Backbone interact. energy: -0.506 local terms energy: -169.843130 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -21.398 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: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -286.635934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.635934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.635934 (E_RNA) where: Base-Base interactions energy: -138.070 where: short stacking energy: -73.617 Base-Backbone interact. energy: -0.926 local terms energy: -147.640198 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: 1.187 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: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -867.887660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.887660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.887660 (E_RNA) where: Base-Base interactions energy: -601.537 where: short stacking energy: -262.800 Base-Backbone interact. energy: -0.882 local terms energy: -265.468804 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -77.008 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: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -847.355110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.355110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.355110 (E_RNA) where: Base-Base interactions energy: -593.476 where: short stacking energy: -249.740 Base-Backbone interact. energy: -0.871 local terms energy: -253.008329 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -72.402 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: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -779.566318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.566318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.566318 (E_RNA) where: Base-Base interactions energy: -527.001 where: short stacking energy: -244.545 Base-Backbone interact. energy: -1.432 local terms energy: -251.133079 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -69.412 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: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -794.908770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.908770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.908770 (E_RNA) where: Base-Base interactions energy: -546.495 where: short stacking energy: -235.633 Base-Backbone interact. energy: -1.292 local terms energy: -247.121885 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -71.283 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: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -709.361435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.361435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.361435 (E_RNA) where: Base-Base interactions energy: -467.037 where: short stacking energy: -218.924 Base-Backbone interact. energy: -2.257 local terms energy: -240.067152 where: bonds (distance) C4'-P energy: -54.707 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -58.586 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: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -648.206667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.206667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.206667 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -185.868 Base-Backbone interact. energy: -1.279 local terms energy: -215.054632 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -47.716 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: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -543.320126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.320126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.320126 (E_RNA) where: Base-Base interactions energy: -355.076 where: short stacking energy: -174.005 Base-Backbone interact. energy: -0.899 local terms energy: -187.345731 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -42.860 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: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -547.688013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.688013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.688013 (E_RNA) where: Base-Base interactions energy: -367.170 where: short stacking energy: -164.585 Base-Backbone interact. energy: 0.330 local terms energy: -180.848006 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -27.695 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: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -388.169383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.169383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.169383 (E_RNA) where: Base-Base interactions energy: -234.887 where: short stacking energy: -122.081 Base-Backbone interact. energy: 2.416 local terms energy: -155.698348 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -41.954 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -20.817 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: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -316.851102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.851102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.851102 (E_RNA) where: Base-Base interactions energy: -173.516 where: short stacking energy: -94.573 Base-Backbone interact. energy: -1.030 local terms energy: -142.304882 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: 0.353 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: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -881.500681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.500681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.500681 (E_RNA) where: Base-Base interactions energy: -614.838 where: short stacking energy: -261.724 Base-Backbone interact. energy: -0.951 local terms energy: -265.711384 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -79.159 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: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -849.940853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.940853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.940853 (E_RNA) where: Base-Base interactions energy: -598.316 where: short stacking energy: -252.789 Base-Backbone interact. energy: -0.959 local terms energy: -250.665809 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -70.143 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: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -812.697642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.697642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.697642 (E_RNA) where: Base-Base interactions energy: -544.082 where: short stacking energy: -254.886 Base-Backbone interact. energy: -1.121 local terms energy: -267.495155 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -60.315 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -71.134 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: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -756.039237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.039237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.039237 (E_RNA) where: Base-Base interactions energy: -521.071 where: short stacking energy: -223.064 Base-Backbone interact. energy: 0.272 local terms energy: -235.240398 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -65.734 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: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -717.446776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.446776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.446776 (E_RNA) where: Base-Base interactions energy: -481.520 where: short stacking energy: -218.234 Base-Backbone interact. energy: 0.148 local terms energy: -236.074676 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -65.664 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: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -651.989187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.989187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.989187 (E_RNA) where: Base-Base interactions energy: -443.587 where: short stacking energy: -191.092 Base-Backbone interact. energy: -1.017 local terms energy: -207.384725 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -53.711 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: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -550.874175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.874175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.874175 (E_RNA) where: Base-Base interactions energy: -328.175 where: short stacking energy: -159.650 Base-Backbone interact. energy: -1.158 local terms energy: -221.540933 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -38.021 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: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -540.475561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.475561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.475561 (E_RNA) where: Base-Base interactions energy: -341.667 where: short stacking energy: -150.477 Base-Backbone interact. energy: -2.482 local terms energy: -196.327126 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -34.581 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: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -339.824289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.824289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.824289 (E_RNA) where: Base-Base interactions energy: -172.654 where: short stacking energy: -90.403 Base-Backbone interact. energy: 0.106 local terms energy: -167.276529 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -12.963 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: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -373.564027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.564027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.564027 (E_RNA) where: Base-Base interactions energy: -208.181 where: short stacking energy: -82.497 Base-Backbone interact. energy: -0.698 local terms energy: -164.684183 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -15.657 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: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -880.793198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.793198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.793198 (E_RNA) where: Base-Base interactions energy: -616.122 where: short stacking energy: -258.031 Base-Backbone interact. energy: -1.916 local terms energy: -262.755043 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -81.253 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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -848.808565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.808565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.808565 (E_RNA) where: Base-Base interactions energy: -590.421 where: short stacking energy: -256.483 Base-Backbone interact. energy: -1.260 local terms energy: -257.128099 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -73.406 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: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -819.506366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.506366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.506366 (E_RNA) where: Base-Base interactions energy: -566.601 where: short stacking energy: -244.263 Base-Backbone interact. energy: 0.675 local terms energy: -253.580086 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -67.988 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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -725.400770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.400770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.400770 (E_RNA) where: Base-Base interactions energy: -485.207 where: short stacking energy: -232.079 Base-Backbone interact. energy: -1.663 local terms energy: -238.530603 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -63.881 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: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -731.847306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.847306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.847306 (E_RNA) where: Base-Base interactions energy: -517.400 where: short stacking energy: -224.998 Base-Backbone interact. energy: 1.074 local terms energy: -215.521839 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -61.705 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -656.138929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.138929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.138929 (E_RNA) where: Base-Base interactions energy: -440.123 where: short stacking energy: -183.872 Base-Backbone interact. energy: -2.493 local terms energy: -213.522430 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -50.126 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: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -549.648223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.648223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.648223 (E_RNA) where: Base-Base interactions energy: -346.474 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.763 local terms energy: -202.411249 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -42.158 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: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -524.809780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.809780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.809780 (E_RNA) where: Base-Base interactions energy: -336.979 where: short stacking energy: -157.801 Base-Backbone interact. energy: -1.060 local terms energy: -186.771026 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.000 (S_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: 191 Temperature: 1.300000 Total energy: -317.231047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.231047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.231047 (E_RNA) where: Base-Base interactions energy: -178.736 where: short stacking energy: -93.587 Base-Backbone interact. energy: -1.464 local terms energy: -137.030442 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -0.648 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: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -440.087969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.087969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.087969 (E_RNA) where: Base-Base interactions energy: -264.991 where: short stacking energy: -108.686 Base-Backbone interact. energy: -0.390 local terms energy: -174.706880 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -23.221 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: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -871.759687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.759687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.759687 (E_RNA) where: Base-Base interactions energy: -614.643 where: short stacking energy: -248.954 Base-Backbone interact. energy: -0.432 local terms energy: -256.685242 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -58.829 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -66.547 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: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -861.386647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.386647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.386647 (E_RNA) where: Base-Base interactions energy: -604.828 where: short stacking energy: -250.858 Base-Backbone interact. energy: -0.050 local terms energy: -256.508629 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -77.289 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: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -805.443256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.443256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.443256 (E_RNA) where: Base-Base interactions energy: -553.601 where: short stacking energy: -234.064 Base-Backbone interact. energy: -1.078 local terms energy: -250.764533 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -73.307 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: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -742.926201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.926201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.926201 (E_RNA) where: Base-Base interactions energy: -487.626 where: short stacking energy: -238.208 Base-Backbone interact. energy: 0.674 local terms energy: -255.974155 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -67.342 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: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -714.728673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.728673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.728673 (E_RNA) where: Base-Base interactions energy: -490.893 where: short stacking energy: -213.249 Base-Backbone interact. energy: -0.586 local terms energy: -223.249014 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -58.278 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -656.752675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.752675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.752675 (E_RNA) where: Base-Base interactions energy: -447.739 where: short stacking energy: -198.301 Base-Backbone interact. energy: -1.306 local terms energy: -207.707969 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -42.660 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: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -542.254276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.254276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.254276 (E_RNA) where: Base-Base interactions energy: -326.853 where: short stacking energy: -144.851 Base-Backbone interact. energy: -0.506 local terms energy: -214.895404 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -39.123 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: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -477.767409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.767409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.767409 (E_RNA) where: Base-Base interactions energy: -289.122 where: short stacking energy: -144.110 Base-Backbone interact. energy: -0.003 local terms energy: -188.641667 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -48.472 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -36.804 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: 192 Temperature: 1.300000 Total energy: -471.816506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.816506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.816506 (E_RNA) where: Base-Base interactions energy: -281.197 where: short stacking energy: -136.200 Base-Backbone interact. energy: -2.489 local terms energy: -188.130718 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -26.369 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: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -277.731467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.731467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.731467 (E_RNA) where: Base-Base interactions energy: -123.420 where: short stacking energy: -73.908 Base-Backbone interact. energy: 4.141 local terms energy: -158.452443 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -15.244 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: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -879.174677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.174677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.174677 (E_RNA) where: Base-Base interactions energy: -610.557 where: short stacking energy: -246.040 Base-Backbone interact. energy: 0.606 local terms energy: -269.223460 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -66.538 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: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -864.962895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.962895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.962895 (E_RNA) where: Base-Base interactions energy: -609.164 where: short stacking energy: -252.805 Base-Backbone interact. energy: -1.859 local terms energy: -253.940395 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -33.803 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: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -799.218956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.218956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.218956 (E_RNA) where: Base-Base interactions energy: -546.900 where: short stacking energy: -243.144 Base-Backbone interact. energy: -0.434 local terms energy: -251.884544 where: bonds (distance) C4'-P energy: -50.262 bonds (distance) P-C4' energy: -48.406 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -70.863 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: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -719.755528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.755528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.755528 (E_RNA) where: Base-Base interactions energy: -483.616 where: short stacking energy: -226.921 Base-Backbone interact. energy: -1.399 local terms energy: -234.740320 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -49.212 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -57.872 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: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -696.610543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.610543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.610543 (E_RNA) where: Base-Base interactions energy: -460.445 where: short stacking energy: -207.748 Base-Backbone interact. energy: -1.671 local terms energy: -234.495023 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -55.179 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: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -653.465897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.465897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.465897 (E_RNA) where: Base-Base interactions energy: -443.734 where: short stacking energy: -192.439 Base-Backbone interact. energy: -0.605 local terms energy: -209.127330 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -47.499 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: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -522.328503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.328503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.328503 (E_RNA) where: Base-Base interactions energy: -336.790 where: short stacking energy: -139.878 Base-Backbone interact. energy: -1.579 local terms energy: -183.959649 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -22.685 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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -457.755413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.755413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.755413 (E_RNA) where: Base-Base interactions energy: -285.848 where: short stacking energy: -150.065 Base-Backbone interact. energy: -0.489 local terms energy: -171.417503 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -32.730 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: 193 Temperature: 1.300000 Total energy: -471.762479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.762479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.762479 (E_RNA) where: Base-Base interactions energy: -301.622 where: short stacking energy: -116.969 Base-Backbone interact. energy: -1.202 local terms energy: -168.937973 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -18.412 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: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -287.177211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.177211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.177211 (E_RNA) where: Base-Base interactions energy: -152.469 where: short stacking energy: -97.227 Base-Backbone interact. energy: 0.892 local terms energy: -135.600691 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -5.549 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: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -882.472231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.472231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.472231 (E_RNA) where: Base-Base interactions energy: -614.536 where: short stacking energy: -246.070 Base-Backbone interact. energy: -0.984 local terms energy: -266.952356 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -74.883 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: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -839.411459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.411459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.411459 (E_RNA) where: Base-Base interactions energy: -602.223 where: short stacking energy: -252.707 Base-Backbone interact. energy: -1.324 local terms energy: -235.863868 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -61.772 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: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -832.076180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.076180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.076180 (E_RNA) where: Base-Base interactions energy: -558.406 where: short stacking energy: -258.061 Base-Backbone interact. energy: -3.068 local terms energy: -270.602093 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -41.255 tors. eta vs tors. theta energy: -81.008 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: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -714.609254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.609254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.609254 (E_RNA) where: Base-Base interactions energy: -467.479 where: short stacking energy: -218.743 Base-Backbone interact. energy: -1.225 local terms energy: -245.905667 where: bonds (distance) C4'-P energy: -52.164 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -64.939 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: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -714.170124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.170124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.170124 (E_RNA) where: Base-Base interactions energy: -500.686 where: short stacking energy: -214.311 Base-Backbone interact. energy: -0.054 local terms energy: -213.430791 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -25.283 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: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -670.114075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.114075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.114075 (E_RNA) where: Base-Base interactions energy: -446.429 where: short stacking energy: -206.072 Base-Backbone interact. energy: 0.288 local terms energy: -223.973681 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -49.739 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: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -573.835224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.835224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.835224 (E_RNA) where: Base-Base interactions energy: -361.969 where: short stacking energy: -172.003 Base-Backbone interact. energy: -1.206 local terms energy: -210.659789 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -45.957 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: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -469.567783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.567783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.567783 (E_RNA) where: Base-Base interactions energy: -271.310 where: short stacking energy: -131.321 Base-Backbone interact. energy: -0.661 local terms energy: -197.597342 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -31.193 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: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -460.914466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.914466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.914466 (E_RNA) where: Base-Base interactions energy: -287.218 where: short stacking energy: -142.348 Base-Backbone interact. energy: -1.399 local terms energy: -172.297825 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -26.120 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -282.249445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.249445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.249445 (E_RNA) where: Base-Base interactions energy: -143.618 where: short stacking energy: -89.700 Base-Backbone interact. energy: -1.327 local terms energy: -137.304916 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -9.383 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: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -895.141084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.141084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.141084 (E_RNA) where: Base-Base interactions energy: -633.861 where: short stacking energy: -269.039 Base-Backbone interact. energy: -1.057 local terms energy: -260.223436 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -43.526 tors. eta vs tors. theta energy: -77.360 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -851.395364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.395364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.395364 (E_RNA) where: Base-Base interactions energy: -579.286 where: short stacking energy: -240.975 Base-Backbone interact. energy: 0.767 local terms energy: -272.875783 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -74.765 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: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -818.740760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.740760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.740760 (E_RNA) where: Base-Base interactions energy: -568.731 where: short stacking energy: -250.083 Base-Backbone interact. energy: -0.609 local terms energy: -249.401532 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -38.165 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: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -753.946112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.946112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.946112 (E_RNA) where: Base-Base interactions energy: -517.444 where: short stacking energy: -232.600 Base-Backbone interact. energy: -0.947 local terms energy: -235.554343 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -60.094 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: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -687.602659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.602659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.602659 (E_RNA) where: Base-Base interactions energy: -443.734 where: short stacking energy: -207.972 Base-Backbone interact. energy: -3.602 local terms energy: -240.266969 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -53.691 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: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -647.189136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.189136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.189136 (E_RNA) where: Base-Base interactions energy: -443.775 where: short stacking energy: -201.328 Base-Backbone interact. energy: -0.597 local terms energy: -202.817281 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -51.261 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: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -579.521720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.521720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.521720 (E_RNA) where: Base-Base interactions energy: -393.826 where: short stacking energy: -166.412 Base-Backbone interact. energy: 1.083 local terms energy: -186.778743 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -35.899 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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -491.546151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.546151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.546151 (E_RNA) where: Base-Base interactions energy: -310.419 where: short stacking energy: -132.566 Base-Backbone interact. energy: -0.172 local terms energy: -180.954948 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -22.465 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: 195 Temperature: 1.300000 Total energy: -453.849440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.849440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.849440 (E_RNA) where: Base-Base interactions energy: -274.184 where: short stacking energy: -134.480 Base-Backbone interact. energy: -0.554 local terms energy: -179.111124 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -17.397 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: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -309.989901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.989901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.989901 (E_RNA) where: Base-Base interactions energy: -170.605 where: short stacking energy: -88.362 Base-Backbone interact. energy: 1.501 local terms energy: -140.885802 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: 3.317 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: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -890.576101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.576101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.576101 (E_RNA) where: Base-Base interactions energy: -607.644 where: short stacking energy: -277.081 Base-Backbone interact. energy: -0.213 local terms energy: -282.719256 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -46.785 tors. eta vs tors. theta energy: -78.023 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: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -859.148557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.148557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.148557 (E_RNA) where: Base-Base interactions energy: -605.399 where: short stacking energy: -249.811 Base-Backbone interact. energy: -1.631 local terms energy: -252.118462 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -75.904 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: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -837.136306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.136306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.136306 (E_RNA) where: Base-Base interactions energy: -568.631 where: short stacking energy: -262.465 Base-Backbone interact. energy: -0.861 local terms energy: -267.643913 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -40.941 tors. eta vs tors. theta energy: -75.375 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: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -721.234473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.234473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.234473 (E_RNA) where: Base-Base interactions energy: -490.760 where: short stacking energy: -224.216 Base-Backbone interact. energy: -0.610 local terms energy: -229.865285 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -65.280 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: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -693.893113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.893113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.893113 (E_RNA) where: Base-Base interactions energy: -460.150 where: short stacking energy: -226.325 Base-Backbone interact. energy: -0.060 local terms energy: -233.683890 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -66.438 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: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -641.839825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.839825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.839825 (E_RNA) where: Base-Base interactions energy: -430.447 where: short stacking energy: -185.363 Base-Backbone interact. energy: -0.104 local terms energy: -211.288728 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -54.503 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: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -601.036587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.036587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.036587 (E_RNA) where: Base-Base interactions energy: -389.357 where: short stacking energy: -174.410 Base-Backbone interact. energy: -1.549 local terms energy: -210.130538 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -42.175 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: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -474.712976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.712976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.712976 (E_RNA) where: Base-Base interactions energy: -286.116 where: short stacking energy: -131.527 Base-Backbone interact. energy: -0.775 local terms energy: -187.821672 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -32.398 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: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -428.211226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.211226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.211226 (E_RNA) where: Base-Base interactions energy: -256.332 where: short stacking energy: -130.622 Base-Backbone interact. energy: -0.427 local terms energy: -171.452268 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -25.204 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: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -287.132930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.132930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.132930 (E_RNA) where: Base-Base interactions energy: -141.619 where: short stacking energy: -79.869 Base-Backbone interact. energy: -0.821 local terms energy: -144.693702 where: bonds (distance) C4'-P energy: -47.755 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -10.299 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: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -882.659795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.659795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.659795 (E_RNA) where: Base-Base interactions energy: -609.106 where: short stacking energy: -257.082 Base-Backbone interact. energy: -0.603 local terms energy: -272.950822 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -77.168 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: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -830.994907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.994907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.994907 (E_RNA) where: Base-Base interactions energy: -571.009 where: short stacking energy: -260.405 Base-Backbone interact. energy: -0.557 local terms energy: -259.429506 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -39.590 tors. eta vs tors. theta energy: -78.563 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: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -832.780760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.780760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.780760 (E_RNA) where: Base-Base interactions energy: -573.726 where: short stacking energy: -240.230 Base-Backbone interact. energy: -2.962 local terms energy: -256.092899 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -74.652 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: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -717.516167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.516167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.516167 (E_RNA) where: Base-Base interactions energy: -480.114 where: short stacking energy: -229.136 Base-Backbone interact. energy: -0.576 local terms energy: -236.825938 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -63.545 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: 197 Temperature: 1.100000 Total energy: -726.869901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.869901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.869901 (E_RNA) where: Base-Base interactions energy: -491.605 where: short stacking energy: -208.709 Base-Backbone interact. energy: 1.091 local terms energy: -236.355608 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -63.928 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: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -651.153688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.153688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.153688 (E_RNA) where: Base-Base interactions energy: -449.087 where: short stacking energy: -183.302 Base-Backbone interact. energy: -0.852 local terms energy: -201.214421 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -43.135 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: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -638.943654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.943654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.943654 (E_RNA) where: Base-Base interactions energy: -423.817 where: short stacking energy: -185.934 Base-Backbone interact. energy: -1.705 local terms energy: -213.422265 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -48.285 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: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -459.712697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.712697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.712697 (E_RNA) where: Base-Base interactions energy: -301.673 where: short stacking energy: -141.227 Base-Backbone interact. energy: 0.184 local terms energy: -158.223506 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -14.220 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -466.623643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.623643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.623643 (E_RNA) where: Base-Base interactions energy: -314.893 where: short stacking energy: -155.361 Base-Backbone interact. energy: -2.256 local terms energy: -149.475079 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -27.664 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: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -298.542501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.542501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.542501 (E_RNA) where: Base-Base interactions energy: -176.199 where: short stacking energy: -86.101 Base-Backbone interact. energy: -0.341 local terms energy: -122.002671 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -22.547 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -885.226424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.226424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.226424 (E_RNA) where: Base-Base interactions energy: -612.147 where: short stacking energy: -255.977 Base-Backbone interact. energy: -2.352 local terms energy: -270.727170 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -35.052 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: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -829.878251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.878251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.878251 (E_RNA) where: Base-Base interactions energy: -569.978 where: short stacking energy: -251.824 Base-Backbone interact. energy: -0.751 local terms energy: -259.149497 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -52.279 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -31.656 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: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -824.322482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.322482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.322482 (E_RNA) where: Base-Base interactions energy: -576.004 where: short stacking energy: -243.107 Base-Backbone interact. energy: -1.463 local terms energy: -246.856367 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -72.683 Dist. restrs. and SS energy: 0.000 (S_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: 198 Temperature: 1.050000 Total energy: -719.356257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.356257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.356257 (E_RNA) where: Base-Base interactions energy: -476.201 where: short stacking energy: -223.411 Base-Backbone interact. energy: -1.125 local terms energy: -242.029508 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -58.995 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: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -731.717110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.717110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.717110 (E_RNA) where: Base-Base interactions energy: -508.734 where: short stacking energy: -213.144 Base-Backbone interact. energy: -1.548 local terms energy: -221.434942 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -57.794 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: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -613.702871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.702871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.702871 (E_RNA) where: Base-Base interactions energy: -418.031 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.530 local terms energy: -195.141697 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -45.627 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: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -566.496826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.496826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.496826 (E_RNA) where: Base-Base interactions energy: -378.607 where: short stacking energy: -172.345 Base-Backbone interact. energy: 0.056 local terms energy: -187.946182 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -47.564 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: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -481.153254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.153254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.153254 (E_RNA) where: Base-Base interactions energy: -302.633 where: short stacking energy: -147.068 Base-Backbone interact. energy: 0.428 local terms energy: -178.947750 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -29.001 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: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -474.977342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.977342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.977342 (E_RNA) where: Base-Base interactions energy: -299.477 where: short stacking energy: -140.265 Base-Backbone interact. energy: 1.478 local terms energy: -176.978061 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -35.975 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: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -297.754841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.754841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.754841 (E_RNA) where: Base-Base interactions energy: -157.822 where: short stacking energy: -94.407 Base-Backbone interact. energy: 4.481 local terms energy: -144.413961 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -11.378 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: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -874.295021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.295021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.295021 (E_RNA) where: Base-Base interactions energy: -618.274 where: short stacking energy: -252.061 Base-Backbone interact. energy: 0.295 local terms energy: -256.315876 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -74.063 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: 199 Temperature: 0.950000 Total energy: -839.719096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.719096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.719096 (E_RNA) where: Base-Base interactions energy: -586.935 where: short stacking energy: -250.305 Base-Backbone interact. energy: -0.732 local terms energy: -252.052610 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -68.987 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: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -812.982081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.982081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.982081 (E_RNA) where: Base-Base interactions energy: -563.128 where: short stacking energy: -239.350 Base-Backbone interact. energy: -0.023 local terms energy: -249.831469 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -42.290 tors. eta vs tors. theta energy: -67.671 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: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -753.583829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.583829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.583829 (E_RNA) where: Base-Base interactions energy: -518.977 where: short stacking energy: -226.211 Base-Backbone interact. energy: 5.647 local terms energy: -240.253893 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -67.285 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: 199 Temperature: 1.100000 Total energy: -696.647797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.647797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.647797 (E_RNA) where: Base-Base interactions energy: -473.471 where: short stacking energy: -223.491 Base-Backbone interact. energy: -1.155 local terms energy: -222.021720 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -56.944 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: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -653.391007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.391007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.391007 (E_RNA) where: Base-Base interactions energy: -443.443 where: short stacking energy: -198.307 Base-Backbone interact. energy: -0.590 local terms energy: -209.357164 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -47.295 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: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -607.272782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.272782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.272782 (E_RNA) where: Base-Base interactions energy: -400.612 where: short stacking energy: -181.900 Base-Backbone interact. energy: -0.643 local terms energy: -206.017227 where: bonds (distance) C4'-P energy: -42.328 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -52.752 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: 199 Temperature: 1.250000 Total energy: -475.909517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.909517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.909517 (E_RNA) where: Base-Base interactions energy: -305.817 where: short stacking energy: -156.813 Base-Backbone interact. energy: -1.438 local terms energy: -168.655213 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -32.072 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: 199 Temperature: 1.300000 Total energy: -460.355948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.355948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.355948 (E_RNA) where: Base-Base interactions energy: -287.314 where: short stacking energy: -125.325 Base-Backbone interact. energy: -0.895 local terms energy: -172.146427 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -22.498 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -275.389533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.389533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.389533 (E_RNA) where: Base-Base interactions energy: -134.221 where: short stacking energy: -86.589 Base-Backbone interact. energy: 4.168 local terms energy: -145.337008 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -0.833 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -901.922641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.922641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.922641 (E_RNA) where: Base-Base interactions energy: -615.239 where: short stacking energy: -262.120 Base-Backbone interact. energy: -0.706 local terms energy: -285.977886 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -63.005 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -78.344 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: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -836.040326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.040326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.040326 (E_RNA) where: Base-Base interactions energy: -581.646 where: short stacking energy: -252.399 Base-Backbone interact. energy: 0.671 local terms energy: -255.066210 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -67.395 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: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -829.341292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.341292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.341292 (E_RNA) where: Base-Base interactions energy: -580.706 where: short stacking energy: -248.545 Base-Backbone interact. energy: -0.597 local terms energy: -248.038393 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -74.365 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: 200 Temperature: 1.050000 Total energy: -760.305313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.305313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.305313 (E_RNA) where: Base-Base interactions energy: -533.119 where: short stacking energy: -231.388 Base-Backbone interact. energy: -2.255 local terms energy: -224.931361 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -62.763 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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -696.070637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.070637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.070637 (E_RNA) where: Base-Base interactions energy: -479.900 where: short stacking energy: -217.967 Base-Backbone interact. energy: -0.562 local terms energy: -215.607945 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -48.118 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: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -652.030629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.030629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.030629 (E_RNA) where: Base-Base interactions energy: -435.607 where: short stacking energy: -211.640 Base-Backbone interact. energy: -1.514 local terms energy: -214.909366 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -55.973 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: 200 Temperature: 1.200000 Total energy: -622.717091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.717091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.717091 (E_RNA) where: Base-Base interactions energy: -429.204 where: short stacking energy: -194.094 Base-Backbone interact. energy: -2.006 local terms energy: -191.507497 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -47.019 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: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -463.019113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.019113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.019113 (E_RNA) where: Base-Base interactions energy: -288.249 where: short stacking energy: -142.229 Base-Backbone interact. energy: -1.970 local terms energy: -172.799822 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -21.493 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: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -463.168143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.168143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.168143 (E_RNA) where: Base-Base interactions energy: -302.612 where: short stacking energy: -134.111 Base-Backbone interact. energy: -1.001 local terms energy: -159.555937 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -18.934 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: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -296.404636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.404636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.404636 (E_RNA) where: Base-Base interactions energy: -150.211 where: short stacking energy: -85.610 Base-Backbone interact. energy: -0.925 local terms energy: -145.268635 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -2.666 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -888.181537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.181537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.181537 (E_RNA) where: Base-Base interactions energy: -610.061 where: short stacking energy: -246.670 Base-Backbone interact. energy: -2.429 local terms energy: -275.691449 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -77.322 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: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -862.641609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.641609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.641609 (E_RNA) where: Base-Base interactions energy: -612.823 where: short stacking energy: -255.819 Base-Backbone interact. energy: -2.891 local terms energy: -246.927851 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -72.391 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: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -810.165454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.165454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.165454 (E_RNA) where: Base-Base interactions energy: -553.026 where: short stacking energy: -248.415 Base-Backbone interact. energy: -0.324 local terms energy: -256.815675 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -72.607 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: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -760.463198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.463198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.463198 (E_RNA) where: Base-Base interactions energy: -530.648 where: short stacking energy: -213.172 Base-Backbone interact. energy: -1.701 local terms energy: -228.114152 where: bonds (distance) C4'-P energy: -35.085 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -58.288 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: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -690.017583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.017583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.017583 (E_RNA) where: Base-Base interactions energy: -475.223 where: short stacking energy: -191.517 Base-Backbone interact. energy: 0.240 local terms energy: -215.033758 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -47.288 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: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -656.044647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.044647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.044647 (E_RNA) where: Base-Base interactions energy: -449.817 where: short stacking energy: -196.821 Base-Backbone interact. energy: 0.460 local terms energy: -206.687172 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -45.101 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -615.297055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.297055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.297055 (E_RNA) where: Base-Base interactions energy: -387.802 where: short stacking energy: -184.843 Base-Backbone interact. energy: -0.144 local terms energy: -227.350756 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -47.962 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -56.167 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -503.422160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.422160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.422160 (E_RNA) where: Base-Base interactions energy: -327.432 where: short stacking energy: -145.605 Base-Backbone interact. energy: -0.837 local terms energy: -175.153285 where: bonds (distance) C4'-P energy: -37.986 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -33.573 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: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -452.963481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.963481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.963481 (E_RNA) where: Base-Base interactions energy: -264.304 where: short stacking energy: -127.148 Base-Backbone interact. energy: 1.607 local terms energy: -190.266153 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -38.012 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: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -317.638419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.638419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.638419 (E_RNA) where: Base-Base interactions energy: -174.115 where: short stacking energy: -78.026 Base-Backbone interact. energy: -0.873 local terms energy: -142.649738 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: 1.816 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: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -888.597826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.597826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.597826 (E_RNA) where: Base-Base interactions energy: -617.690 where: short stacking energy: -267.235 Base-Backbone interact. energy: -1.356 local terms energy: -269.552242 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -56.555 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -81.374 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: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -849.835929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.835929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.835929 (E_RNA) where: Base-Base interactions energy: -589.709 where: short stacking energy: -256.802 Base-Backbone interact. energy: -0.191 local terms energy: -259.935669 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -75.838 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -782.129236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.129236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.129236 (E_RNA) where: Base-Base interactions energy: -539.447 where: short stacking energy: -225.328 Base-Backbone interact. energy: -0.620 local terms energy: -242.062174 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -60.871 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: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -786.370022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.370022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.370022 (E_RNA) where: Base-Base interactions energy: -544.426 where: short stacking energy: -237.582 Base-Backbone interact. energy: -0.519 local terms energy: -241.424548 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -73.327 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: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -680.850058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.850058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.850058 (E_RNA) where: Base-Base interactions energy: -473.615 where: short stacking energy: -191.129 Base-Backbone interact. energy: 0.941 local terms energy: -208.175198 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -46.804 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: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -665.206268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.206268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.206268 (E_RNA) where: Base-Base interactions energy: -448.313 where: short stacking energy: -204.679 Base-Backbone interact. energy: -1.006 local terms energy: -215.887373 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -58.444 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: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -625.403242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.403242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.403242 (E_RNA) where: Base-Base interactions energy: -428.110 where: short stacking energy: -199.992 Base-Backbone interact. energy: -1.258 local terms energy: -196.035153 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -50.074 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: 202 Temperature: 1.250000 Total energy: -493.942450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.942450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.942450 (E_RNA) where: Base-Base interactions energy: -308.240 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.035 local terms energy: -185.667359 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -36.484 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: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -476.315555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.315555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.315555 (E_RNA) where: Base-Base interactions energy: -275.310 where: short stacking energy: -141.226 Base-Backbone interact. energy: 0.534 local terms energy: -201.540031 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -40.414 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: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -395.668554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.668554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.668554 (E_RNA) where: Base-Base interactions energy: -251.272 where: short stacking energy: -112.261 Base-Backbone interact. energy: 1.166 local terms energy: -145.562809 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -18.936 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -896.497969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.497969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.497969 (E_RNA) where: Base-Base interactions energy: -625.132 where: short stacking energy: -269.409 Base-Backbone interact. energy: -0.695 local terms energy: -270.670593 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -79.211 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -808.853652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.853652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.853652 (E_RNA) where: Base-Base interactions energy: -559.191 where: short stacking energy: -235.003 Base-Backbone interact. energy: 1.858 local terms energy: -251.519930 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -64.259 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: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -831.152252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.152252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.152252 (E_RNA) where: Base-Base interactions energy: -575.509 where: short stacking energy: -241.244 Base-Backbone interact. energy: -2.523 local terms energy: -253.119895 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -68.139 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: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -776.296415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.296415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.296415 (E_RNA) where: Base-Base interactions energy: -539.883 where: short stacking energy: -237.878 Base-Backbone interact. energy: -1.919 local terms energy: -234.494970 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -71.528 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: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -716.832549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.832549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.832549 (E_RNA) where: Base-Base interactions energy: -498.424 where: short stacking energy: -206.002 Base-Backbone interact. energy: -1.052 local terms energy: -217.357209 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -52.676 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: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -654.038257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.038257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.038257 (E_RNA) where: Base-Base interactions energy: -442.833 where: short stacking energy: -222.515 Base-Backbone interact. energy: 5.292 local terms energy: -216.497020 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -64.345 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: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -634.533386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.533386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.533386 (E_RNA) where: Base-Base interactions energy: -423.918 where: short stacking energy: -195.466 Base-Backbone interact. energy: 1.054 local terms energy: -211.669221 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -48.693 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: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -464.432698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.432698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.432698 (E_RNA) where: Base-Base interactions energy: -282.646 where: short stacking energy: -139.371 Base-Backbone interact. energy: 0.558 local terms energy: -182.344320 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -27.969 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: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -516.990959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.990959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.990959 (E_RNA) where: Base-Base interactions energy: -334.990 where: short stacking energy: -171.204 Base-Backbone interact. energy: -1.734 local terms energy: -180.266852 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -36.241 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: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -406.143915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.143915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.143915 (E_RNA) where: Base-Base interactions energy: -244.255 where: short stacking energy: -108.341 Base-Backbone interact. energy: -0.595 local terms energy: -161.293417 where: bonds (distance) C4'-P energy: -36.999 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -12.445 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: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -878.401998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.401998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.401998 (E_RNA) where: Base-Base interactions energy: -618.450 where: short stacking energy: -253.331 Base-Backbone interact. energy: -0.648 local terms energy: -259.303323 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -77.788 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -784.879841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.879841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.879841 (E_RNA) where: Base-Base interactions energy: -537.449 where: short stacking energy: -228.185 Base-Backbone interact. energy: -0.256 local terms energy: -247.175013 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -38.541 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: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -818.064961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.064961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.064961 (E_RNA) where: Base-Base interactions energy: -577.657 where: short stacking energy: -245.233 Base-Backbone interact. energy: -2.728 local terms energy: -237.679235 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -67.144 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: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -804.564250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.564250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.564250 (E_RNA) where: Base-Base interactions energy: -549.231 where: short stacking energy: -239.702 Base-Backbone interact. energy: -0.587 local terms energy: -254.746125 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -70.183 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: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -691.111664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.111664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.111664 (E_RNA) where: Base-Base interactions energy: -454.486 where: short stacking energy: -195.863 Base-Backbone interact. energy: -1.027 local terms energy: -235.598739 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -56.150 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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -657.682151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.682151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.682151 (E_RNA) where: Base-Base interactions energy: -444.904 where: short stacking energy: -190.095 Base-Backbone interact. energy: -0.651 local terms energy: -212.127724 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -47.068 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: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -630.807146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.807146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.807146 (E_RNA) where: Base-Base interactions energy: -419.434 where: short stacking energy: -205.307 Base-Backbone interact. energy: -0.290 local terms energy: -211.083524 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -47.412 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -52.673 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: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -478.086838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.086838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.086838 (E_RNA) where: Base-Base interactions energy: -302.647 where: short stacking energy: -151.728 Base-Backbone interact. energy: -1.331 local terms energy: -174.109237 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -37.367 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: 204 Temperature: 1.300000 Total energy: -507.169003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.169003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.169003 (E_RNA) where: Base-Base interactions energy: -337.519 where: short stacking energy: -143.996 Base-Backbone interact. energy: -1.127 local terms energy: -168.523685 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -27.536 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: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -354.059760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.059760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.059760 (E_RNA) where: Base-Base interactions energy: -221.031 where: short stacking energy: -121.134 Base-Backbone interact. energy: 2.088 local terms energy: -135.116252 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -20.316 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: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -875.317490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.317490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.317490 (E_RNA) where: Base-Base interactions energy: -605.328 where: short stacking energy: -249.384 Base-Backbone interact. energy: -3.594 local terms energy: -266.395222 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -75.588 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: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -789.527095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.527095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.527095 (E_RNA) where: Base-Base interactions energy: -529.070 where: short stacking energy: -231.863 Base-Backbone interact. energy: -1.555 local terms energy: -258.902492 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -64.015 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: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -807.161259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.161259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.161259 (E_RNA) where: Base-Base interactions energy: -567.624 where: short stacking energy: -250.076 Base-Backbone interact. energy: -0.658 local terms energy: -238.879414 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -72.132 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: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -810.135278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.135278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.135278 (E_RNA) where: Base-Base interactions energy: -559.961 where: short stacking energy: -254.109 Base-Backbone interact. energy: -1.985 local terms energy: -248.189217 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -70.741 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: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -715.256877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.256877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.256877 (E_RNA) where: Base-Base interactions energy: -480.445 where: short stacking energy: -190.261 Base-Backbone interact. energy: -1.200 local terms energy: -233.612828 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -58.166 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: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -633.805757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.805757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.805757 (E_RNA) where: Base-Base interactions energy: -420.090 where: short stacking energy: -191.037 Base-Backbone interact. energy: 0.240 local terms energy: -213.955971 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -49.540 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: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -610.512390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.512390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.512390 (E_RNA) where: Base-Base interactions energy: -418.492 where: short stacking energy: -198.718 Base-Backbone interact. energy: -0.975 local terms energy: -191.044758 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -45.792 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: 205 Temperature: 1.250000 Total energy: -523.499518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.499518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.499518 (E_RNA) where: Base-Base interactions energy: -333.133 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.658 local terms energy: -189.708079 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -31.411 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: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -444.764171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.764171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.764171 (E_RNA) where: Base-Base interactions energy: -274.515 where: short stacking energy: -136.505 Base-Backbone interact. energy: -1.074 local terms energy: -169.174705 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -24.744 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -312.207105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.207105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.207105 (E_RNA) where: Base-Base interactions energy: -164.209 where: short stacking energy: -89.858 Base-Backbone interact. energy: -0.426 local terms energy: -147.572199 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -22.473 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: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -882.475920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.475920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.475920 (E_RNA) where: Base-Base interactions energy: -607.589 where: short stacking energy: -255.250 Base-Backbone interact. energy: -1.485 local terms energy: -273.401432 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -79.229 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: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -803.700086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.700086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.700086 (E_RNA) where: Base-Base interactions energy: -549.601 where: short stacking energy: -239.086 Base-Backbone interact. energy: -2.968 local terms energy: -251.131272 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -72.662 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: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -831.411351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.411351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.411351 (E_RNA) where: Base-Base interactions energy: -591.167 where: short stacking energy: -247.317 Base-Backbone interact. energy: -0.650 local terms energy: -239.594561 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -74.447 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: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -782.851016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.851016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.851016 (E_RNA) where: Base-Base interactions energy: -537.534 where: short stacking energy: -239.943 Base-Backbone interact. energy: -0.912 local terms energy: -244.405804 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -29.697 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: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -728.820012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.820012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.820012 (E_RNA) where: Base-Base interactions energy: -508.559 where: short stacking energy: -208.685 Base-Backbone interact. energy: -0.634 local terms energy: -219.626682 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -55.583 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: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -655.681810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.681810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.681810 (E_RNA) where: Base-Base interactions energy: -448.495 where: short stacking energy: -176.841 Base-Backbone interact. energy: -0.548 local terms energy: -206.639515 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -43.588 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: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -633.071987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.071987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.071987 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -198.722 Base-Backbone interact. energy: 0.307 local terms energy: -231.598624 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -29.786 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: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -502.539003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.539003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.539003 (E_RNA) where: Base-Base interactions energy: -339.025 where: short stacking energy: -151.394 Base-Backbone interact. energy: -0.494 local terms energy: -163.019791 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -27.293 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: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -434.406704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.406704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.406704 (E_RNA) where: Base-Base interactions energy: -278.583 where: short stacking energy: -132.244 Base-Backbone interact. energy: -1.447 local terms energy: -154.376850 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -14.155 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: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -331.892404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.892404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.892404 (E_RNA) where: Base-Base interactions energy: -169.740 where: short stacking energy: -91.564 Base-Backbone interact. energy: -1.241 local terms energy: -160.911912 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -12.430 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -883.716009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.716009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.716009 (E_RNA) where: Base-Base interactions energy: -603.423 where: short stacking energy: -256.641 Base-Backbone interact. energy: 0.212 local terms energy: -280.504511 where: bonds (distance) C4'-P energy: -50.996 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -77.417 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: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -826.512296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.512296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.512296 (E_RNA) where: Base-Base interactions energy: -570.129 where: short stacking energy: -232.589 Base-Backbone interact. energy: 0.548 local terms energy: -256.931502 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -66.796 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: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -781.786946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.786946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.786946 (E_RNA) where: Base-Base interactions energy: -516.879 where: short stacking energy: -211.389 Base-Backbone interact. energy: -3.602 local terms energy: -261.305417 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -39.615 tors. eta vs tors. theta energy: -69.760 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: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -804.043628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.043628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.043628 (E_RNA) where: Base-Base interactions energy: -552.228 where: short stacking energy: -245.317 Base-Backbone interact. energy: -0.516 local terms energy: -251.299507 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -67.910 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: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -718.107711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.107711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.107711 (E_RNA) where: Base-Base interactions energy: -490.418 where: short stacking energy: -206.098 Base-Backbone interact. energy: -0.707 local terms energy: -226.983284 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -55.079 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: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -667.225257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.225257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.225257 (E_RNA) where: Base-Base interactions energy: -462.959 where: short stacking energy: -205.234 Base-Backbone interact. energy: 0.116 local terms energy: -204.382649 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -52.195 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: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -621.228732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.228732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.228732 (E_RNA) where: Base-Base interactions energy: -429.522 where: short stacking energy: -194.224 Base-Backbone interact. energy: -0.641 local terms energy: -191.065649 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -53.606 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: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -493.393596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.393596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.393596 (E_RNA) where: Base-Base interactions energy: -308.873 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.594 local terms energy: -183.926033 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -31.906 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: 207 Temperature: 1.300000 Total energy: -463.888398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.888398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.888398 (E_RNA) where: Base-Base interactions energy: -289.662 where: short stacking energy: -130.195 Base-Backbone interact. energy: -2.094 local terms energy: -172.132081 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -25.019 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: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -350.671296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.671296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.671296 (E_RNA) where: Base-Base interactions energy: -189.600 where: short stacking energy: -88.508 Base-Backbone interact. energy: 1.763 local terms energy: -162.833753 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -10.652 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: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -843.540262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.540262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.540262 (E_RNA) where: Base-Base interactions energy: -588.078 where: short stacking energy: -259.221 Base-Backbone interact. energy: -0.797 local terms energy: -254.665333 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -73.391 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: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -864.561851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.561851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.561851 (E_RNA) where: Base-Base interactions energy: -614.930 where: short stacking energy: -250.800 Base-Backbone interact. energy: -0.253 local terms energy: -249.378732 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -56.967 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -70.388 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: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -837.227275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.227275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.227275 (E_RNA) where: Base-Base interactions energy: -583.678 where: short stacking energy: -261.060 Base-Backbone interact. energy: -0.181 local terms energy: -253.367963 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -71.875 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: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -735.591521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.591521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.591521 (E_RNA) where: Base-Base interactions energy: -499.013 where: short stacking energy: -216.253 Base-Backbone interact. energy: -0.470 local terms energy: -236.108270 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -63.439 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: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -715.689781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.689781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.689781 (E_RNA) where: Base-Base interactions energy: -488.185 where: short stacking energy: -204.505 Base-Backbone interact. energy: -0.958 local terms energy: -226.547122 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -56.652 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: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -660.930202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.930202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.930202 (E_RNA) where: Base-Base interactions energy: -452.102 where: short stacking energy: -192.420 Base-Backbone interact. energy: -1.019 local terms energy: -207.809538 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -52.714 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: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -613.719262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.719262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.719262 (E_RNA) where: Base-Base interactions energy: -400.644 where: short stacking energy: -183.638 Base-Backbone interact. energy: -0.217 local terms energy: -212.858727 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -41.597 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: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -445.643337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.643337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.643337 (E_RNA) where: Base-Base interactions energy: -281.003 where: short stacking energy: -133.564 Base-Backbone interact. energy: 0.138 local terms energy: -164.779027 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -23.577 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: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -450.366794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.366794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.366794 (E_RNA) where: Base-Base interactions energy: -287.139 where: short stacking energy: -137.515 Base-Backbone interact. energy: 0.363 local terms energy: -163.590560 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -26.422 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: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -324.753968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.753968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.753968 (E_RNA) where: Base-Base interactions energy: -173.150 where: short stacking energy: -86.540 Base-Backbone interact. energy: -1.339 local terms energy: -150.265447 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -8.199 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: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -844.985190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.985190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.985190 (E_RNA) where: Base-Base interactions energy: -591.966 where: short stacking energy: -249.586 Base-Backbone interact. energy: 0.146 local terms energy: -253.165900 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -72.307 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: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -859.862910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.862910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.862910 (E_RNA) where: Base-Base interactions energy: -599.875 where: short stacking energy: -262.322 Base-Backbone interact. energy: -1.076 local terms energy: -258.911616 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -76.920 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: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -824.342379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.342379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.342379 (E_RNA) where: Base-Base interactions energy: -570.390 where: short stacking energy: -257.938 Base-Backbone interact. energy: -1.447 local terms energy: -252.504785 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -68.836 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: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -755.140679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.140679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.140679 (E_RNA) where: Base-Base interactions energy: -506.923 where: short stacking energy: -220.890 Base-Backbone interact. energy: -1.619 local terms energy: -246.598133 where: bonds (distance) C4'-P energy: -43.408 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -68.240 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: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -721.994398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.994398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.994398 (E_RNA) where: Base-Base interactions energy: -503.271 where: short stacking energy: -203.432 Base-Backbone interact. energy: -2.331 local terms energy: -216.391981 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -48.140 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: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -665.978480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.978480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.978480 (E_RNA) where: Base-Base interactions energy: -443.837 where: short stacking energy: -204.944 Base-Backbone interact. energy: -0.840 local terms energy: -221.301336 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -56.936 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: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -670.684259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.684259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.684259 (E_RNA) where: Base-Base interactions energy: -474.726 where: short stacking energy: -204.727 Base-Backbone interact. energy: 6.126 local terms energy: -202.083793 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -54.406 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: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -472.331048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.331048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.331048 (E_RNA) where: Base-Base interactions energy: -303.010 where: short stacking energy: -125.817 Base-Backbone interact. energy: -1.371 local terms energy: -167.950464 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -13.560 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: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -384.478011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.478011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.478011 (E_RNA) where: Base-Base interactions energy: -226.888 where: short stacking energy: -102.690 Base-Backbone interact. energy: -2.576 local terms energy: -155.013272 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -9.721 Dist. restrs. and SS energy: 0.000 (S_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: 209 Temperature: 1.350000 Total energy: -226.695034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.695034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.695034 (E_RNA) where: Base-Base interactions energy: -99.793 where: short stacking energy: -59.957 Base-Backbone interact. energy: 3.730 local terms energy: -130.631255 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: 6.920 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -878.994794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.994794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.994794 (E_RNA) where: Base-Base interactions energy: -607.310 where: short stacking energy: -264.380 Base-Backbone interact. energy: -0.588 local terms energy: -271.096926 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -80.876 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: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -841.530184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.530184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.530184 (E_RNA) where: Base-Base interactions energy: -586.658 where: short stacking energy: -245.842 Base-Backbone interact. energy: -0.087 local terms energy: -254.785404 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -67.767 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: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -828.291002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.291002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.291002 (E_RNA) where: Base-Base interactions energy: -575.421 where: short stacking energy: -255.670 Base-Backbone interact. energy: -0.474 local terms energy: -252.396523 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -74.594 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: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -744.060904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.060904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.060904 (E_RNA) where: Base-Base interactions energy: -514.735 where: short stacking energy: -214.019 Base-Backbone interact. energy: -0.778 local terms energy: -228.547918 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -57.415 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: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -690.174061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.174061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.174061 (E_RNA) where: Base-Base interactions energy: -466.036 where: short stacking energy: -204.743 Base-Backbone interact. energy: -0.728 local terms energy: -223.410380 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -46.514 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: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -701.061808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.061808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.061808 (E_RNA) where: Base-Base interactions energy: -470.608 where: short stacking energy: -205.633 Base-Backbone interact. energy: -0.901 local terms energy: -229.552612 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -27.911 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: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -621.775006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.775006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.775006 (E_RNA) where: Base-Base interactions energy: -420.771 where: short stacking energy: -187.534 Base-Backbone interact. energy: 0.328 local terms energy: -201.331982 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.650 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: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -470.143793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.143793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.143793 (E_RNA) where: Base-Base interactions energy: -285.899 where: short stacking energy: -137.924 Base-Backbone interact. energy: -0.015 local terms energy: -184.229949 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -25.944 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: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -429.297736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.297736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.297736 (E_RNA) where: Base-Base interactions energy: -268.675 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.688 local terms energy: -159.935115 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -31.084 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: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -212.662612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.662612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.662612 (E_RNA) where: Base-Base interactions energy: -89.042 where: short stacking energy: -63.342 Base-Backbone interact. energy: -0.880 local terms energy: -122.740482 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -3.477 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: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -868.762465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.762465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.762465 (E_RNA) where: Base-Base interactions energy: -607.927 where: short stacking energy: -270.673 Base-Backbone interact. energy: -0.801 local terms energy: -260.034565 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -81.708 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: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -831.080033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.080033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.080033 (E_RNA) where: Base-Base interactions energy: -573.937 where: short stacking energy: -232.566 Base-Backbone interact. energy: 0.286 local terms energy: -257.429139 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -69.530 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: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -824.198737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.198737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.198737 (E_RNA) where: Base-Base interactions energy: -559.927 where: short stacking energy: -254.999 Base-Backbone interact. energy: -0.229 local terms energy: -264.042115 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -70.713 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: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -768.553711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.553711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.553711 (E_RNA) where: Base-Base interactions energy: -527.270 where: short stacking energy: -231.126 Base-Backbone interact. energy: 0.727 local terms energy: -242.010193 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -72.438 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: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -670.412188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.412188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.412188 (E_RNA) where: Base-Base interactions energy: -444.207 where: short stacking energy: -194.768 Base-Backbone interact. energy: -0.448 local terms energy: -225.757507 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -46.776 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: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -660.714790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.714790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.714790 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -194.064 Base-Backbone interact. energy: -0.254 local terms energy: -220.801371 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -58.756 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: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -693.113627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.113627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.113627 (E_RNA) where: Base-Base interactions energy: -486.423 where: short stacking energy: -201.472 Base-Backbone interact. energy: -0.891 local terms energy: -205.799497 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -51.377 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: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -490.417558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.417558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.417558 (E_RNA) where: Base-Base interactions energy: -312.917 where: short stacking energy: -134.617 Base-Backbone interact. energy: -1.002 local terms energy: -176.497910 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -28.929 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: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -430.809545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.809545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.809545 (E_RNA) where: Base-Base interactions energy: -252.451 where: short stacking energy: -130.747 Base-Backbone interact. energy: -0.419 local terms energy: -177.938835 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -22.621 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: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -271.826130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.826130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.826130 (E_RNA) where: Base-Base interactions energy: -145.497 where: short stacking energy: -99.104 Base-Backbone interact. energy: 0.307 local terms energy: -126.636050 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -4.916 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: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -876.635222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.635222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.635222 (E_RNA) where: Base-Base interactions energy: -604.678 where: short stacking energy: -264.898 Base-Backbone interact. energy: -2.134 local terms energy: -269.823912 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -77.782 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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -828.228365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.228365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.228365 (E_RNA) where: Base-Base interactions energy: -571.906 where: short stacking energy: -239.902 Base-Backbone interact. energy: -2.890 local terms energy: -253.432650 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -68.714 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: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -757.456101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.456101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.456101 (E_RNA) where: Base-Base interactions energy: -517.577 where: short stacking energy: -230.385 Base-Backbone interact. energy: 0.609 local terms energy: -240.487435 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -70.199 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: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -790.931957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.931957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.931957 (E_RNA) where: Base-Base interactions energy: -540.910 where: short stacking energy: -237.194 Base-Backbone interact. energy: -0.367 local terms energy: -249.654409 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -70.024 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -679.591267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.591267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.591267 (E_RNA) where: Base-Base interactions energy: -461.370 where: short stacking energy: -195.198 Base-Backbone interact. energy: 0.952 local terms energy: -219.173127 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -46.552 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -47.521 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: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -648.154231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.154231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.154231 (E_RNA) where: Base-Base interactions energy: -419.843 where: short stacking energy: -190.642 Base-Backbone interact. energy: 0.646 local terms energy: -228.957503 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -47.733 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: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -668.083001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.083001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.083001 (E_RNA) where: Base-Base interactions energy: -461.268 where: short stacking energy: -189.972 Base-Backbone interact. energy: 1.642 local terms energy: -208.456788 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -53.760 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: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -471.754193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.754193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.754193 (E_RNA) where: Base-Base interactions energy: -309.389 where: short stacking energy: -134.349 Base-Backbone interact. energy: -0.873 local terms energy: -161.492147 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -18.981 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: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -420.526551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.526551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.526551 (E_RNA) where: Base-Base interactions energy: -245.218 where: short stacking energy: -132.788 Base-Backbone interact. energy: -0.996 local terms energy: -174.311969 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -31.376 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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -267.711841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.711841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.711841 (E_RNA) where: Base-Base interactions energy: -126.550 where: short stacking energy: -74.466 Base-Backbone interact. energy: -0.488 local terms energy: -140.674667 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -7.866 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -875.477787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.477787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.477787 (E_RNA) where: Base-Base interactions energy: -614.835 where: short stacking energy: -255.336 Base-Backbone interact. energy: -1.639 local terms energy: -259.003670 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -78.579 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: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -829.423302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.423302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.423302 (E_RNA) where: Base-Base interactions energy: -569.832 where: short stacking energy: -236.555 Base-Backbone interact. energy: -1.238 local terms energy: -258.352897 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -71.085 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: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -758.099163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.099163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.099163 (E_RNA) where: Base-Base interactions energy: -522.996 where: short stacking energy: -223.256 Base-Backbone interact. energy: -1.950 local terms energy: -233.152627 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -60.170 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: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -789.942706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.942706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.942706 (E_RNA) where: Base-Base interactions energy: -551.450 where: short stacking energy: -236.098 Base-Backbone interact. energy: -0.833 local terms energy: -237.659838 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -65.104 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: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -703.714348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.714348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.714348 (E_RNA) where: Base-Base interactions energy: -467.897 where: short stacking energy: -213.315 Base-Backbone interact. energy: -0.796 local terms energy: -235.021448 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -69.580 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: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -713.702620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.702620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.702620 (E_RNA) where: Base-Base interactions energy: -500.236 where: short stacking energy: -195.346 Base-Backbone interact. energy: -1.444 local terms energy: -212.022263 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -47.293 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: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -657.213849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.213849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.213849 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -205.750 Base-Backbone interact. energy: -0.256 local terms energy: -224.226927 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -56.401 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: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -491.016882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.016882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.016882 (E_RNA) where: Base-Base interactions energy: -316.952 where: short stacking energy: -150.830 Base-Backbone interact. energy: -0.134 local terms energy: -173.931560 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -29.086 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: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -440.910212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.910212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.910212 (E_RNA) where: Base-Base interactions energy: -268.777 where: short stacking energy: -140.270 Base-Backbone interact. energy: -0.025 local terms energy: -172.107754 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -38.395 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: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -217.740240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.740240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.740240 (E_RNA) where: Base-Base interactions energy: -88.082 where: short stacking energy: -79.266 Base-Backbone interact. energy: -0.834 local terms energy: -128.824167 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -3.644 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: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -881.812792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.812792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.812792 (E_RNA) where: Base-Base interactions energy: -607.821 where: short stacking energy: -255.453 Base-Backbone interact. energy: -0.564 local terms energy: -273.427086 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -44.441 tors. eta vs tors. theta energy: -80.699 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: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -820.017630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.017630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.017630 (E_RNA) where: Base-Base interactions energy: -571.174 where: short stacking energy: -245.426 Base-Backbone interact. energy: 0.324 local terms energy: -249.167642 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -62.639 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: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -816.065531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.065531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.065531 (E_RNA) where: Base-Base interactions energy: -557.685 where: short stacking energy: -245.916 Base-Backbone interact. energy: -0.086 local terms energy: -258.293711 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -42.057 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -68.975 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: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -750.371809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.371809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.371809 (E_RNA) where: Base-Base interactions energy: -526.990 where: short stacking energy: -210.795 Base-Backbone interact. energy: -0.160 local terms energy: -223.221986 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -53.545 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -60.412 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: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -741.292502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.292502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.292502 (E_RNA) where: Base-Base interactions energy: -532.807 where: short stacking energy: -237.699 Base-Backbone interact. energy: -1.406 local terms energy: -207.079728 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -57.800 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: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -678.254370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.254370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.254370 (E_RNA) where: Base-Base interactions energy: -463.556 where: short stacking energy: -200.702 Base-Backbone interact. energy: 0.994 local terms energy: -215.693243 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -57.962 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: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -626.563333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.563333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.563333 (E_RNA) where: Base-Base interactions energy: -421.597 where: short stacking energy: -193.376 Base-Backbone interact. energy: 0.319 local terms energy: -205.285856 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -55.462 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -488.078256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.078256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.078256 (E_RNA) where: Base-Base interactions energy: -302.466 where: short stacking energy: -135.697 Base-Backbone interact. energy: -1.048 local terms energy: -184.564507 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -28.738 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: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -390.405035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.405035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.405035 (E_RNA) where: Base-Base interactions energy: -235.017 where: short stacking energy: -118.714 Base-Backbone interact. energy: -1.315 local terms energy: -154.072191 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -18.982 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: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -212.615051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.615051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.615051 (E_RNA) where: Base-Base interactions energy: -72.351 where: short stacking energy: -60.348 Base-Backbone interact. energy: 1.007 local terms energy: -141.271258 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: 2.288 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: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -880.575177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.575177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.575177 (E_RNA) where: Base-Base interactions energy: -619.220 where: short stacking energy: -260.841 Base-Backbone interact. energy: 0.073 local terms energy: -261.428049 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -80.407 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -844.253816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.253816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.253816 (E_RNA) where: Base-Base interactions energy: -586.942 where: short stacking energy: -261.488 Base-Backbone interact. energy: -1.325 local terms energy: -255.986409 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -75.610 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: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -813.426294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.426294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.426294 (E_RNA) where: Base-Base interactions energy: -573.577 where: short stacking energy: -238.578 Base-Backbone interact. energy: -1.692 local terms energy: -238.157495 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -70.309 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: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -762.188390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.188390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.188390 (E_RNA) where: Base-Base interactions energy: -529.548 where: short stacking energy: -234.662 Base-Backbone interact. energy: -1.440 local terms energy: -231.200231 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -68.146 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: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -751.149650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.149650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.149650 (E_RNA) where: Base-Base interactions energy: -528.676 where: short stacking energy: -226.109 Base-Backbone interact. energy: 0.299 local terms energy: -222.772287 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -62.666 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: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -659.396853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.396853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.396853 (E_RNA) where: Base-Base interactions energy: -446.671 where: short stacking energy: -191.151 Base-Backbone interact. energy: -0.602 local terms energy: -212.124184 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -55.459 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: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -637.685094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.685094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.685094 (E_RNA) where: Base-Base interactions energy: -435.877 where: short stacking energy: -199.111 Base-Backbone interact. energy: -0.368 local terms energy: -201.440082 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -61.776 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: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -486.647240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.647240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.647240 (E_RNA) where: Base-Base interactions energy: -308.633 where: short stacking energy: -140.607 Base-Backbone interact. energy: -1.320 local terms energy: -176.694357 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -26.387 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -412.307680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.307680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.307680 (E_RNA) where: Base-Base interactions energy: -252.235 where: short stacking energy: -124.588 Base-Backbone interact. energy: 0.875 local terms energy: -160.947042 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -27.910 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: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -199.577175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.577175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.577175 (E_RNA) where: Base-Base interactions energy: -77.742 where: short stacking energy: -69.672 Base-Backbone interact. energy: 1.124 local terms energy: -122.959038 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: 2.555 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: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -834.478331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.478331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.478331 (E_RNA) where: Base-Base interactions energy: -576.538 where: short stacking energy: -268.138 Base-Backbone interact. energy: -0.185 local terms energy: -257.755069 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -75.321 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: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -867.781186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.781186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.781186 (E_RNA) where: Base-Base interactions energy: -599.947 where: short stacking energy: -252.714 Base-Backbone interact. energy: -1.747 local terms energy: -266.086988 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -75.626 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: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -824.915486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.915486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.915486 (E_RNA) where: Base-Base interactions energy: -585.898 where: short stacking energy: -248.953 Base-Backbone interact. energy: -0.833 local terms energy: -238.184303 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -63.197 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: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -755.518930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.518930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.518930 (E_RNA) where: Base-Base interactions energy: -505.702 where: short stacking energy: -211.891 Base-Backbone interact. energy: -0.173 local terms energy: -249.644159 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -67.249 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: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -719.475502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.475502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.475502 (E_RNA) where: Base-Base interactions energy: -504.014 where: short stacking energy: -212.984 Base-Backbone interact. energy: -3.262 local terms energy: -212.198680 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -56.238 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -677.719899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.719899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.719899 (E_RNA) where: Base-Base interactions energy: -456.623 where: short stacking energy: -211.438 Base-Backbone interact. energy: 0.203 local terms energy: -221.300096 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -58.080 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: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -634.164215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.164215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.164215 (E_RNA) where: Base-Base interactions energy: -417.748 where: short stacking energy: -198.355 Base-Backbone interact. energy: -0.626 local terms energy: -215.789487 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -53.242 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: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -499.619742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.619742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.619742 (E_RNA) where: Base-Base interactions energy: -328.798 where: short stacking energy: -151.908 Base-Backbone interact. energy: -1.896 local terms energy: -168.926294 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -37.022 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: 216 Temperature: 1.300000 Total energy: -371.054865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.054865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.054865 (E_RNA) where: Base-Base interactions energy: -228.467 where: short stacking energy: -108.503 Base-Backbone interact. energy: -1.616 local terms energy: -140.971956 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -15.380 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: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -199.125926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.125926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.125926 (E_RNA) where: Base-Base interactions energy: -46.962 where: short stacking energy: -41.703 Base-Backbone interact. energy: -0.835 local terms energy: -151.328494 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -4.519 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: 217 Temperature: 0.900000 Total energy: -856.445901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.445901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.445901 (E_RNA) where: Base-Base interactions energy: -578.004 where: short stacking energy: -260.464 Base-Backbone interact. energy: -1.032 local terms energy: -277.409479 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -76.547 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: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -872.105440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.105440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.105440 (E_RNA) where: Base-Base interactions energy: -601.738 where: short stacking energy: -266.154 Base-Backbone interact. energy: -1.183 local terms energy: -269.184266 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -80.202 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: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -821.488944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.488944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.488944 (E_RNA) where: Base-Base interactions energy: -574.031 where: short stacking energy: -246.139 Base-Backbone interact. energy: -0.584 local terms energy: -246.873778 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -69.629 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: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -746.878949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.878949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.878949 (E_RNA) where: Base-Base interactions energy: -513.284 where: short stacking energy: -232.674 Base-Backbone interact. energy: 3.264 local terms energy: -236.858644 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -38.854 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: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -740.996849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.996849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.996849 (E_RNA) where: Base-Base interactions energy: -498.887 where: short stacking energy: -224.809 Base-Backbone interact. energy: -1.843 local terms energy: -240.266954 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -62.772 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: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -676.007127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.007127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.007127 (E_RNA) where: Base-Base interactions energy: -445.526 where: short stacking energy: -200.118 Base-Backbone interact. energy: -0.289 local terms energy: -230.192438 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -56.125 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -615.488516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.488516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.488516 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -192.067 Base-Backbone interact. energy: -0.448 local terms energy: -204.786272 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -54.893 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: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -514.382211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.382211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.382211 (E_RNA) where: Base-Base interactions energy: -316.196 where: short stacking energy: -145.818 Base-Backbone interact. energy: -1.349 local terms energy: -196.836956 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -35.256 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -374.855046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.855046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.855046 (E_RNA) where: Base-Base interactions energy: -218.482 where: short stacking energy: -117.798 Base-Backbone interact. energy: -0.094 local terms energy: -156.278799 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -14.539 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: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -288.229131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.229131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.229131 (E_RNA) where: Base-Base interactions energy: -152.903 where: short stacking energy: -87.897 Base-Backbone interact. energy: 2.299 local terms energy: -137.624998 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -1.757 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: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -875.599139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.599139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.599139 (E_RNA) where: Base-Base interactions energy: -606.879 where: short stacking energy: -265.249 Base-Backbone interact. energy: -0.926 local terms energy: -267.793836 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -81.349 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: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -838.047456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.047456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.047456 (E_RNA) where: Base-Base interactions energy: -574.597 where: short stacking energy: -254.117 Base-Backbone interact. energy: -0.676 local terms energy: -262.775269 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -74.975 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: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -823.572411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.572411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.572411 (E_RNA) where: Base-Base interactions energy: -558.539 where: short stacking energy: -243.525 Base-Backbone interact. energy: -0.610 local terms energy: -264.422422 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -74.056 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: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -748.839921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.839921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.839921 (E_RNA) where: Base-Base interactions energy: -517.473 where: short stacking energy: -234.468 Base-Backbone interact. energy: -1.028 local terms energy: -230.339138 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -64.603 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: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -736.896144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.896144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.896144 (E_RNA) where: Base-Base interactions energy: -491.559 where: short stacking energy: -206.141 Base-Backbone interact. energy: -1.116 local terms energy: -244.221634 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -42.697 tors. eta vs tors. theta energy: -59.432 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: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -663.186543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.186543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.186543 (E_RNA) where: Base-Base interactions energy: -449.804 where: short stacking energy: -199.092 Base-Backbone interact. energy: 0.535 local terms energy: -213.917138 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -583.144003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.144003 (E_RNA) where: Base-Base interactions energy: -376.818 where: short stacking energy: -169.593 Base-Backbone interact. energy: 0.852 local terms energy: -207.177593 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -42.064 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: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -482.933238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.933238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.933238 (E_RNA) where: Base-Base interactions energy: -290.554 where: short stacking energy: -138.615 Base-Backbone interact. energy: -1.307 local terms energy: -191.072185 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -25.467 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: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -386.808796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.808796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.808796 (E_RNA) where: Base-Base interactions energy: -233.251 where: short stacking energy: -120.997 Base-Backbone interact. energy: -0.891 local terms energy: -152.666891 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -28.173 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: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -286.190523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.190523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.190523 (E_RNA) where: Base-Base interactions energy: -133.054 where: short stacking energy: -78.073 Base-Backbone interact. energy: -0.879 local terms energy: -152.256774 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -41.360 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -6.051 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: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -874.998104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.998104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.998104 (E_RNA) where: Base-Base interactions energy: -616.692 where: short stacking energy: -258.814 Base-Backbone interact. energy: -0.516 local terms energy: -257.789548 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -72.917 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: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -835.311159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.311159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.311159 (E_RNA) where: Base-Base interactions energy: -571.761 where: short stacking energy: -247.063 Base-Backbone interact. energy: -0.727 local terms energy: -262.822964 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -58.388 flat angles P-C4'-P energy: -39.997 tors. eta vs tors. theta energy: -73.837 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: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -804.534547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.534547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.534547 (E_RNA) where: Base-Base interactions energy: -553.121 where: short stacking energy: -235.038 Base-Backbone interact. energy: 0.228 local terms energy: -251.641446 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -78.675 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: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -761.512645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.512645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.512645 (E_RNA) where: Base-Base interactions energy: -520.493 where: short stacking energy: -219.354 Base-Backbone interact. energy: 0.232 local terms energy: -241.251699 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -60.993 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: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -734.281790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.281790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.281790 (E_RNA) where: Base-Base interactions energy: -510.895 where: short stacking energy: -212.671 Base-Backbone interact. energy: -0.211 local terms energy: -223.175281 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -61.601 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: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -688.912811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.912811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.912811 (E_RNA) where: Base-Base interactions energy: -451.814 where: short stacking energy: -199.692 Base-Backbone interact. energy: -1.568 local terms energy: -235.530757 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -54.993 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: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -583.075778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.075778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.075778 (E_RNA) where: Base-Base interactions energy: -396.372 where: short stacking energy: -181.064 Base-Backbone interact. energy: -0.517 local terms energy: -186.186294 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -43.576 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: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -492.631262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.631262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.631262 (E_RNA) where: Base-Base interactions energy: -311.695 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.743 local terms energy: -180.193814 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -31.004 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: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -376.184042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.184042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.184042 (E_RNA) where: Base-Base interactions energy: -218.281 where: short stacking energy: -114.992 Base-Backbone interact. energy: -1.162 local terms energy: -156.740127 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -19.500 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: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -217.933977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.933977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.933977 (E_RNA) where: Base-Base interactions energy: -86.069 where: short stacking energy: -68.904 Base-Backbone interact. energy: 1.885 local terms energy: -133.749953 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: 12.521 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: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -878.821092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.821092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.821092 (E_RNA) where: Base-Base interactions energy: -609.069 where: short stacking energy: -252.113 Base-Backbone interact. energy: -1.213 local terms energy: -268.539670 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -71.822 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: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -854.183410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.183410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.183410 (E_RNA) where: Base-Base interactions energy: -571.758 where: short stacking energy: -258.985 Base-Backbone interact. energy: -0.434 local terms energy: -281.990661 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -44.837 tors. eta vs tors. theta energy: -76.622 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: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -775.157324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.157324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.157324 (E_RNA) where: Base-Base interactions energy: -516.385 where: short stacking energy: -225.584 Base-Backbone interact. energy: 3.325 local terms energy: -262.097720 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -45.946 tors. eta vs tors. theta energy: -67.403 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: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -786.115406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.115406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.115406 (E_RNA) where: Base-Base interactions energy: -549.596 where: short stacking energy: -244.779 Base-Backbone interact. energy: -0.896 local terms energy: -235.623313 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -69.276 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: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -737.881353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.881353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.881353 (E_RNA) where: Base-Base interactions energy: -506.534 where: short stacking energy: -231.939 Base-Backbone interact. energy: -0.273 local terms energy: -231.074555 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -65.679 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: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -649.780506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.780506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.780506 (E_RNA) where: Base-Base interactions energy: -425.506 where: short stacking energy: -212.312 Base-Backbone interact. energy: -0.843 local terms energy: -223.432009 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -59.818 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: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -623.759977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.759977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.759977 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -193.283 Base-Backbone interact. energy: -0.220 local terms energy: -203.930724 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -41.774 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: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -479.260603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.260603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.260603 (E_RNA) where: Base-Base interactions energy: -282.908 where: short stacking energy: -131.041 Base-Backbone interact. energy: 1.182 local terms energy: -197.534351 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -31.035 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: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -416.105910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.105910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.105910 (E_RNA) where: Base-Base interactions energy: -262.570 where: short stacking energy: -127.412 Base-Backbone interact. energy: 1.115 local terms energy: -154.650747 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -18.774 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: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -216.623181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.623181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.623181 (E_RNA) where: Base-Base interactions energy: -78.161 where: short stacking energy: -66.082 Base-Backbone interact. energy: -1.111 local terms energy: -137.351357 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: 10.294 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: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -873.284304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.284304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.284304 (E_RNA) where: Base-Base interactions energy: -616.242 where: short stacking energy: -258.660 Base-Backbone interact. energy: 1.505 local terms energy: -258.547347 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -72.262 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: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -852.038452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.038452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.038452 (E_RNA) where: Base-Base interactions energy: -577.998 where: short stacking energy: -254.223 Base-Backbone interact. energy: -2.076 local terms energy: -271.964132 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -46.998 flat angles C4'-P-C4' energy: -57.159 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -79.354 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: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -784.145433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.145433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.145433 (E_RNA) where: Base-Base interactions energy: -537.109 where: short stacking energy: -244.367 Base-Backbone interact. energy: -1.332 local terms energy: -245.704502 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -47.866 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -73.416 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: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -801.043043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.043043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.043043 (E_RNA) where: Base-Base interactions energy: -528.958 where: short stacking energy: -240.076 Base-Backbone interact. energy: -1.527 local terms energy: -270.557609 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -72.475 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: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -787.907963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.907963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.907963 (E_RNA) where: Base-Base interactions energy: -547.538 where: short stacking energy: -230.771 Base-Backbone interact. energy: -1.686 local terms energy: -238.684578 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -69.320 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: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -648.915047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.915047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.915047 (E_RNA) where: Base-Base interactions energy: -440.578 where: short stacking energy: -203.903 Base-Backbone interact. energy: -1.097 local terms energy: -207.240834 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -47.410 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -621.342612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.342612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.342612 (E_RNA) where: Base-Base interactions energy: -419.235 where: short stacking energy: -177.091 Base-Backbone interact. energy: -0.085 local terms energy: -202.023273 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -38.884 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: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -494.119499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.119499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.119499 (E_RNA) where: Base-Base interactions energy: -319.913 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.888 local terms energy: -173.317719 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -27.724 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: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -387.594056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.594056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.594056 (E_RNA) where: Base-Base interactions energy: -229.953 where: short stacking energy: -110.177 Base-Backbone interact. energy: 3.030 local terms energy: -160.671932 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -21.635 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: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -207.315887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.315887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.315887 (E_RNA) where: Base-Base interactions energy: -78.701 where: short stacking energy: -63.935 Base-Backbone interact. energy: -1.229 local terms energy: -127.386168 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -48.349 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: 8.927 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: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -872.158699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.158699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.158699 (E_RNA) where: Base-Base interactions energy: -597.188 where: short stacking energy: -250.606 Base-Backbone interact. energy: -1.986 local terms energy: -272.984469 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -72.409 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: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -842.079910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.079910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.079910 (E_RNA) where: Base-Base interactions energy: -585.876 where: short stacking energy: -249.640 Base-Backbone interact. energy: -1.947 local terms energy: -254.257404 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -68.636 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -793.398094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.398094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.398094 (E_RNA) where: Base-Base interactions energy: -552.313 where: short stacking energy: -246.117 Base-Backbone interact. energy: -0.674 local terms energy: -240.411003 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -35.017 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: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -754.708107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.708107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.708107 (E_RNA) where: Base-Base interactions energy: -523.468 where: short stacking energy: -241.513 Base-Backbone interact. energy: -0.246 local terms energy: -230.993370 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -64.130 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: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -770.580161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.580161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.580161 (E_RNA) where: Base-Base interactions energy: -529.928 where: short stacking energy: -235.393 Base-Backbone interact. energy: -0.539 local terms energy: -240.112632 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -28.515 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: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -656.391000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.391000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.391000 (E_RNA) where: Base-Base interactions energy: -430.530 where: short stacking energy: -200.099 Base-Backbone interact. energy: -0.822 local terms energy: -225.039458 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -49.439 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -57.381 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -645.772002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.772002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.772002 (E_RNA) where: Base-Base interactions energy: -432.134 where: short stacking energy: -189.896 Base-Backbone interact. energy: -0.549 local terms energy: -213.089135 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -47.819 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -48.867 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: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -477.044496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.044496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.044496 (E_RNA) where: Base-Base interactions energy: -289.713 where: short stacking energy: -131.093 Base-Backbone interact. energy: 0.384 local terms energy: -187.715852 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -21.342 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: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -411.721001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.721001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.721001 (E_RNA) where: Base-Base interactions energy: -237.475 where: short stacking energy: -115.746 Base-Backbone interact. energy: 1.799 local terms energy: -176.045753 where: bonds (distance) C4'-P energy: -38.756 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -15.409 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: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -240.782147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.782147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.782147 (E_RNA) where: Base-Base interactions energy: -94.687 where: short stacking energy: -63.993 Base-Backbone interact. energy: 0.205 local terms energy: -146.300170 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -3.342 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: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -877.189676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.189676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.189676 (E_RNA) where: Base-Base interactions energy: -608.075 where: short stacking energy: -264.987 Base-Backbone interact. energy: -1.485 local terms energy: -267.629325 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -43.309 tors. eta vs tors. theta energy: -81.368 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: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -842.572886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.572886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.572886 (E_RNA) where: Base-Base interactions energy: -579.600 where: short stacking energy: -252.374 Base-Backbone interact. energy: -1.520 local terms energy: -261.453844 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -73.238 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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -774.513390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.513390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.513390 (E_RNA) where: Base-Base interactions energy: -518.896 where: short stacking energy: -236.742 Base-Backbone interact. energy: -1.037 local terms energy: -254.580453 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -68.181 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: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -791.826943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.826943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.826943 (E_RNA) where: Base-Base interactions energy: -541.875 where: short stacking energy: -233.487 Base-Backbone interact. energy: -2.055 local terms energy: -247.896976 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -63.528 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: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -726.920980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.920980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.920980 (E_RNA) where: Base-Base interactions energy: -510.429 where: short stacking energy: -225.778 Base-Backbone interact. energy: -0.890 local terms energy: -215.601858 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -60.844 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -666.948508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.948508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.948508 (E_RNA) where: Base-Base interactions energy: -461.558 where: short stacking energy: -186.302 Base-Backbone interact. energy: -0.251 local terms energy: -205.139528 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -51.304 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: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -641.557888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.557888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.557888 (E_RNA) where: Base-Base interactions energy: -432.248 where: short stacking energy: -203.217 Base-Backbone interact. energy: -1.287 local terms energy: -208.023292 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -53.940 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: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -481.772165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.772165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.772165 (E_RNA) where: Base-Base interactions energy: -316.213 where: short stacking energy: -137.978 Base-Backbone interact. energy: -0.929 local terms energy: -164.630531 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -25.299 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: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -436.692934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.692934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.692934 (E_RNA) where: Base-Base interactions energy: -263.417 where: short stacking energy: -122.516 Base-Backbone interact. energy: -0.792 local terms energy: -172.484420 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -25.359 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: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -229.515613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.515613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.515613 (E_RNA) where: Base-Base interactions energy: -95.662 where: short stacking energy: -80.064 Base-Backbone interact. energy: 0.485 local terms energy: -134.338956 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: 6.716 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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -882.073586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.073586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.073586 (E_RNA) where: Base-Base interactions energy: -615.946 where: short stacking energy: -246.464 Base-Backbone interact. energy: -1.070 local terms energy: -265.058265 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -41.589 tors. eta vs tors. theta energy: -71.704 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: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -852.247645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.247645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.247645 (E_RNA) where: Base-Base interactions energy: -588.749 where: short stacking energy: -241.114 Base-Backbone interact. energy: -1.132 local terms energy: -262.366431 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -74.467 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: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -806.161773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.161773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.161773 (E_RNA) where: Base-Base interactions energy: -569.180 where: short stacking energy: -243.601 Base-Backbone interact. energy: 0.150 local terms energy: -237.131642 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -70.016 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: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -766.655373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.655373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.655373 (E_RNA) where: Base-Base interactions energy: -519.486 where: short stacking energy: -218.316 Base-Backbone interact. energy: -2.543 local terms energy: -244.626116 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -65.270 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: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -707.869322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.869322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.869322 (E_RNA) where: Base-Base interactions energy: -487.508 where: short stacking energy: -203.395 Base-Backbone interact. energy: 0.068 local terms energy: -220.429174 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -54.302 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: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -685.661086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.661086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.661086 (E_RNA) where: Base-Base interactions energy: -458.638 where: short stacking energy: -180.625 Base-Backbone interact. energy: -0.060 local terms energy: -226.962826 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -51.399 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -59.938 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: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -637.451427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.451427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.451427 (E_RNA) where: Base-Base interactions energy: -430.752 where: short stacking energy: -198.598 Base-Backbone interact. energy: -1.940 local terms energy: -204.759348 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -56.275 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: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -466.433558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.433558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.433558 (E_RNA) where: Base-Base interactions energy: -307.723 where: short stacking energy: -143.907 Base-Backbone interact. energy: -0.745 local terms energy: -157.965632 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -29.867 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: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -464.381724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.381724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.381724 (E_RNA) where: Base-Base interactions energy: -278.351 where: short stacking energy: -123.813 Base-Backbone interact. energy: -0.624 local terms energy: -185.406747 where: bonds (distance) C4'-P energy: -56.007 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -33.135 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: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -208.210944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.210944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.210944 (E_RNA) where: Base-Base interactions energy: -70.508 where: short stacking energy: -58.492 Base-Backbone interact. energy: -0.797 local terms energy: -136.906644 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: 3.853 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: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -896.097271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.097271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.097271 (E_RNA) where: Base-Base interactions energy: -641.158 where: short stacking energy: -265.899 Base-Backbone interact. energy: -1.879 local terms energy: -253.060790 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -74.013 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: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -830.080995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.080995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.080995 (E_RNA) where: Base-Base interactions energy: -556.650 where: short stacking energy: -247.230 Base-Backbone interact. energy: -0.644 local terms energy: -272.786388 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -58.636 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -73.092 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: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -826.249733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.249733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.249733 (E_RNA) where: Base-Base interactions energy: -563.277 where: short stacking energy: -244.922 Base-Backbone interact. energy: -1.995 local terms energy: -260.977708 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -70.511 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: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -767.333942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.333942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.333942 (E_RNA) where: Base-Base interactions energy: -516.361 where: short stacking energy: -223.582 Base-Backbone interact. energy: -1.551 local terms energy: -249.422180 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -70.760 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: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -674.985698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.985698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.985698 (E_RNA) where: Base-Base interactions energy: -452.789 where: short stacking energy: -220.369 Base-Backbone interact. energy: -0.005 local terms energy: -222.191899 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -59.739 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: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -710.660246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.660246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.660246 (E_RNA) where: Base-Base interactions energy: -496.628 where: short stacking energy: -221.303 Base-Backbone interact. energy: -1.456 local terms energy: -212.576157 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -59.255 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: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -657.715216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.715216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.715216 (E_RNA) where: Base-Base interactions energy: -422.557 where: short stacking energy: -207.808 Base-Backbone interact. energy: 1.073 local terms energy: -236.231514 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -59.978 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: 225 Temperature: 1.250000 Total energy: -476.502985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.502985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.502985 (E_RNA) where: Base-Base interactions energy: -314.960 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.691 local terms energy: -160.852135 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -36.384 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: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -447.059252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.059252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.059252 (E_RNA) where: Base-Base interactions energy: -286.372 where: short stacking energy: -117.630 Base-Backbone interact. energy: 1.434 local terms energy: -162.122118 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -18.047 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: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -212.957109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.957109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.957109 (E_RNA) where: Base-Base interactions energy: -67.687 where: short stacking energy: -59.052 Base-Backbone interact. energy: -1.226 local terms energy: -144.043464 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: 6.305 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -898.909702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.909702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.909702 (E_RNA) where: Base-Base interactions energy: -623.234 where: short stacking energy: -273.269 Base-Backbone interact. energy: -0.786 local terms energy: -274.889405 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -56.602 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -81.981 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: 226 Temperature: 0.950000 Total energy: -852.207816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.207816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.207816 (E_RNA) where: Base-Base interactions energy: -594.997 where: short stacking energy: -251.525 Base-Backbone interact. energy: -0.869 local terms energy: -256.341947 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -78.458 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: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -828.634402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.634402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.634402 (E_RNA) where: Base-Base interactions energy: -575.045 where: short stacking energy: -249.822 Base-Backbone interact. energy: -2.578 local terms energy: -251.011442 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -74.506 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -741.530252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.530252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.530252 (E_RNA) where: Base-Base interactions energy: -519.264 where: short stacking energy: -233.460 Base-Backbone interact. energy: -0.684 local terms energy: -221.582283 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -58.826 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: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -681.564066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.564066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.564066 (E_RNA) where: Base-Base interactions energy: -454.180 where: short stacking energy: -191.572 Base-Backbone interact. energy: -1.536 local terms energy: -225.847738 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -53.978 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: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -667.550281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.550281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.550281 (E_RNA) where: Base-Base interactions energy: -451.079 where: short stacking energy: -191.340 Base-Backbone interact. energy: -0.270 local terms energy: -216.200897 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -52.252 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: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -650.202577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.202577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.202577 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -200.925 Base-Backbone interact. energy: -1.366 local terms energy: -221.143346 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -60.915 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: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -426.009282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.009282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.009282 (E_RNA) where: Base-Base interactions energy: -257.699 where: short stacking energy: -114.152 Base-Backbone interact. energy: 0.750 local terms energy: -169.060520 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -16.256 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: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -453.615469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.615469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.615469 (E_RNA) where: Base-Base interactions energy: -299.607 where: short stacking energy: -144.658 Base-Backbone interact. energy: 0.602 local terms energy: -154.610012 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -15.404 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: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -196.572627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.572627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.572627 (E_RNA) where: Base-Base interactions energy: -64.239 where: short stacking energy: -61.053 Base-Backbone interact. energy: -0.555 local terms energy: -131.777948 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -3.232 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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -882.114387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.114387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.114387 (E_RNA) where: Base-Base interactions energy: -608.603 where: short stacking energy: -258.069 Base-Backbone interact. energy: -1.226 local terms energy: -272.285196 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -80.398 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -820.945372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.945372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.945372 (E_RNA) where: Base-Base interactions energy: -577.719 where: short stacking energy: -245.091 Base-Backbone interact. energy: -0.572 local terms energy: -242.654396 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -76.784 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: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -815.438122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.438122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.438122 (E_RNA) where: Base-Base interactions energy: -559.416 where: short stacking energy: -248.880 Base-Backbone interact. energy: -0.311 local terms energy: -255.711012 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -68.518 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: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -728.471796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.471796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.471796 (E_RNA) where: Base-Base interactions energy: -504.589 where: short stacking energy: -213.492 Base-Backbone interact. energy: 0.437 local terms energy: -224.320030 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -58.310 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: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -680.083637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.083637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.083637 (E_RNA) where: Base-Base interactions energy: -473.143 where: short stacking energy: -193.341 Base-Backbone interact. energy: -0.642 local terms energy: -206.298566 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -37.236 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -52.469 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: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -658.996538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.996538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.996538 (E_RNA) where: Base-Base interactions energy: -436.705 where: short stacking energy: -214.373 Base-Backbone interact. energy: -1.175 local terms energy: -221.116527 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -59.342 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: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -654.742272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.742272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.742272 (E_RNA) where: Base-Base interactions energy: -446.934 where: short stacking energy: -198.022 Base-Backbone interact. energy: -1.735 local terms energy: -206.073363 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -42.875 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: 227 Temperature: 1.250000 Total energy: -480.670209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.670209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.670209 (E_RNA) where: Base-Base interactions energy: -300.618 where: short stacking energy: -154.188 Base-Backbone interact. energy: -0.418 local terms energy: -179.634379 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -37.286 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: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -414.768519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.768519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.768519 (E_RNA) where: Base-Base interactions energy: -237.336 where: short stacking energy: -106.516 Base-Backbone interact. energy: -1.533 local terms energy: -175.899470 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -23.027 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: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -215.572748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.572748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.572748 (E_RNA) where: Base-Base interactions energy: -81.344 where: short stacking energy: -78.141 Base-Backbone interact. energy: -0.538 local terms energy: -133.690633 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -2.366 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: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -886.498071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.498071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.498071 (E_RNA) where: Base-Base interactions energy: -613.779 where: short stacking energy: -264.041 Base-Backbone interact. energy: 0.030 local terms energy: -272.749212 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -56.875 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -81.672 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: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -842.951909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.951909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.951909 (E_RNA) where: Base-Base interactions energy: -578.834 where: short stacking energy: -238.445 Base-Backbone interact. energy: -1.949 local terms energy: -262.168824 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -59.168 flat angles P-C4'-P energy: -32.670 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: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -804.168381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.168381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.168381 (E_RNA) where: Base-Base interactions energy: -550.470 where: short stacking energy: -237.750 Base-Backbone interact. energy: -1.966 local terms energy: -251.733112 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -71.745 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: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -753.002776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.002776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.002776 (E_RNA) where: Base-Base interactions energy: -508.006 where: short stacking energy: -231.038 Base-Backbone interact. energy: -0.310 local terms energy: -244.686406 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -69.153 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -728.608507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.608507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.608507 (E_RNA) where: Base-Base interactions energy: -501.780 where: short stacking energy: -198.952 Base-Backbone interact. energy: -1.121 local terms energy: -225.708075 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -54.347 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: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -646.339876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.339876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.339876 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -193.926 Base-Backbone interact. energy: -1.566 local terms energy: -216.320662 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -51.361 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: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -641.274282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.274282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.274282 (E_RNA) where: Base-Base interactions energy: -438.055 where: short stacking energy: -187.705 Base-Backbone interact. energy: 0.607 local terms energy: -203.826170 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -44.394 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: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -480.078730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.078730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.078730 (E_RNA) where: Base-Base interactions energy: -298.370 where: short stacking energy: -140.198 Base-Backbone interact. energy: 3.309 local terms energy: -185.017184 where: bonds (distance) C4'-P energy: -51.018 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -26.734 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: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -358.942551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.942551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.942551 (E_RNA) where: Base-Base interactions energy: -191.672 where: short stacking energy: -92.283 Base-Backbone interact. energy: -2.465 local terms energy: -164.805759 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -15.264 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: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -222.639452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.639452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.639452 (E_RNA) where: Base-Base interactions energy: -85.732 where: short stacking energy: -71.807 Base-Backbone interact. energy: -0.042 local terms energy: -136.865834 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -8.420 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: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -884.309940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.309940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.309940 (E_RNA) where: Base-Base interactions energy: -616.567 where: short stacking energy: -251.042 Base-Backbone interact. energy: -1.392 local terms energy: -266.351034 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -78.781 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: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -842.144847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.144847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.144847 (E_RNA) where: Base-Base interactions energy: -589.671 where: short stacking energy: -251.325 Base-Backbone interact. energy: -1.460 local terms energy: -251.013427 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -71.907 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: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -831.276572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.276572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.276572 (E_RNA) where: Base-Base interactions energy: -571.978 where: short stacking energy: -241.118 Base-Backbone interact. energy: -1.970 local terms energy: -257.328114 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -39.172 tors. eta vs tors. theta energy: -73.687 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: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -770.790525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.790525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.790525 (E_RNA) where: Base-Base interactions energy: -537.113 where: short stacking energy: -239.124 Base-Backbone interact. energy: -1.057 local terms energy: -232.620465 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -73.338 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: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -703.231610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.231610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.231610 (E_RNA) where: Base-Base interactions energy: -486.918 where: short stacking energy: -202.995 Base-Backbone interact. energy: -1.745 local terms energy: -214.568478 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -53.069 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -660.176604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.176604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.176604 (E_RNA) where: Base-Base interactions energy: -440.303 where: short stacking energy: -210.224 Base-Backbone interact. energy: 0.261 local terms energy: -220.135106 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -55.637 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: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -597.274008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.274008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.274008 (E_RNA) where: Base-Base interactions energy: -399.328 where: short stacking energy: -170.916 Base-Backbone interact. energy: -1.048 local terms energy: -196.897975 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -53.946 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -42.481 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -499.808537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.808537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.808537 (E_RNA) where: Base-Base interactions energy: -321.382 where: short stacking energy: -143.053 Base-Backbone interact. energy: -1.564 local terms energy: -176.862856 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -28.253 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: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -375.071825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.071825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.071825 (E_RNA) where: Base-Base interactions energy: -211.592 where: short stacking energy: -107.863 Base-Backbone interact. energy: 1.862 local terms energy: -165.341782 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -15.996 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: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -208.992530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.992530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.992530 (E_RNA) where: Base-Base interactions energy: -72.495 where: short stacking energy: -72.495 Base-Backbone interact. energy: 0.266 local terms energy: -136.763460 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: 6.064 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: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -861.634052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.634052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.634052 (E_RNA) where: Base-Base interactions energy: -599.826 where: short stacking energy: -254.196 Base-Backbone interact. energy: -0.733 local terms energy: -261.074778 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -72.592 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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -873.499471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.499471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.499471 (E_RNA) where: Base-Base interactions energy: -605.295 where: short stacking energy: -260.404 Base-Backbone interact. energy: -0.186 local terms energy: -268.018178 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -77.238 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: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -831.429536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.429536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.429536 (E_RNA) where: Base-Base interactions energy: -568.372 where: short stacking energy: -247.357 Base-Backbone interact. energy: -0.966 local terms energy: -262.092226 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -69.837 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: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -744.924959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.924959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.924959 (E_RNA) where: Base-Base interactions energy: -523.833 where: short stacking energy: -214.476 Base-Backbone interact. energy: 0.462 local terms energy: -221.553936 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -55.740 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: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -720.901556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.901556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.901556 (E_RNA) where: Base-Base interactions energy: -487.586 where: short stacking energy: -218.848 Base-Backbone interact. energy: -0.751 local terms energy: -232.564181 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -33.639 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: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -662.513859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.513859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.513859 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -210.657 Base-Backbone interact. energy: -0.841 local terms energy: -229.194981 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -50.628 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: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -512.691281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.691281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.691281 (E_RNA) where: Base-Base interactions energy: -317.623 where: short stacking energy: -141.514 Base-Backbone interact. energy: 1.978 local terms energy: -197.046619 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -28.684 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: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -562.546566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.546566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.546566 (E_RNA) where: Base-Base interactions energy: -373.611 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.316 local terms energy: -188.619166 where: bonds (distance) C4'-P energy: -38.104 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -36.967 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: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -381.344231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.344231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.344231 (E_RNA) where: Base-Base interactions energy: -219.221 where: short stacking energy: -113.108 Base-Backbone interact. energy: 0.340 local terms energy: -162.463781 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -23.372 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: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -210.499277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.499277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.499277 (E_RNA) where: Base-Base interactions energy: -89.649 where: short stacking energy: -57.577 Base-Backbone interact. energy: 1.820 local terms energy: -122.670627 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: 8.221 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -862.896802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.896802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.896802 (E_RNA) where: Base-Base interactions energy: -593.556 where: short stacking energy: -252.907 Base-Backbone interact. energy: -2.634 local terms energy: -266.707577 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -74.351 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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -867.848588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.848588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.848588 (E_RNA) where: Base-Base interactions energy: -601.318 where: short stacking energy: -267.594 Base-Backbone interact. energy: 1.082 local terms energy: -267.611882 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -34.655 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: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -875.271431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.271431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.271431 (E_RNA) where: Base-Base interactions energy: -605.771 where: short stacking energy: -262.524 Base-Backbone interact. energy: -0.869 local terms energy: -268.631758 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -80.796 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: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -760.706598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.706598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.706598 (E_RNA) where: Base-Base interactions energy: -533.153 where: short stacking energy: -229.205 Base-Backbone interact. energy: 0.082 local terms energy: -227.634895 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -66.145 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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -699.688021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.688021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.688021 (E_RNA) where: Base-Base interactions energy: -492.126 where: short stacking energy: -209.819 Base-Backbone interact. energy: -1.307 local terms energy: -206.255074 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -58.735 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: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -653.154318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.154318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.154318 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -205.072 Base-Backbone interact. energy: 1.601 local terms energy: -224.568865 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -55.569 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: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -513.548717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.548717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.548717 (E_RNA) where: Base-Base interactions energy: -326.040 where: short stacking energy: -147.838 Base-Backbone interact. energy: -0.080 local terms energy: -187.428840 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -32.899 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: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -516.524753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.524753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.524753 (E_RNA) where: Base-Base interactions energy: -330.944 where: short stacking energy: -156.061 Base-Backbone interact. energy: -1.271 local terms energy: -184.309725 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -35.004 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: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -391.903926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.903926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.903926 (E_RNA) where: Base-Base interactions energy: -240.470 where: short stacking energy: -109.165 Base-Backbone interact. energy: -0.484 local terms energy: -150.949528 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -13.579 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: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -243.139166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.139166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.139166 (E_RNA) where: Base-Base interactions energy: -86.228 where: short stacking energy: -85.175 Base-Backbone interact. energy: -0.463 local terms energy: -156.448421 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -13.845 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: 232 Temperature: 0.900000 Total energy: -866.770559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.770559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.770559 (E_RNA) where: Base-Base interactions energy: -606.873 where: short stacking energy: -260.720 Base-Backbone interact. energy: 0.026 local terms energy: -259.923629 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -78.180 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: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -841.789926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.789926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.789926 (E_RNA) where: Base-Base interactions energy: -580.356 where: short stacking energy: -246.331 Base-Backbone interact. energy: -1.205 local terms energy: -260.228978 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -75.134 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -840.436426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.436426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.436426 (E_RNA) where: Base-Base interactions energy: -587.444 where: short stacking energy: -247.532 Base-Backbone interact. energy: -1.499 local terms energy: -251.493837 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -54.997 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -72.184 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -746.512682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.512682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.512682 (E_RNA) where: Base-Base interactions energy: -500.551 where: short stacking energy: -222.045 Base-Backbone interact. energy: -0.892 local terms energy: -245.069780 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -57.254 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: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -696.143730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.143730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.143730 (E_RNA) where: Base-Base interactions energy: -467.022 where: short stacking energy: -195.894 Base-Backbone interact. energy: -0.790 local terms energy: -228.331038 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -34.881 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: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -664.197867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.197867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.197867 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -198.339 Base-Backbone interact. energy: -1.370 local terms energy: -223.931701 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -51.462 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: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -557.912034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.912034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.912034 (E_RNA) where: Base-Base interactions energy: -358.439 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.023 local terms energy: -199.450223 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -32.263 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: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -493.741351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.741351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.741351 (E_RNA) where: Base-Base interactions energy: -314.382 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.434 local terms energy: -178.925389 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -29.261 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: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -409.042446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.042446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.042446 (E_RNA) where: Base-Base interactions energy: -240.966 where: short stacking energy: -105.830 Base-Backbone interact. energy: -0.050 local terms energy: -168.026609 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -18.089 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: 10, replica: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -222.273165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.273165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.273165 (E_RNA) where: Base-Base interactions energy: -81.369 where: short stacking energy: -73.612 Base-Backbone interact. energy: -1.179 local terms energy: -139.725137 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -0.223 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: 233 Temperature: 0.900000 Total energy: -857.654064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.654064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.654064 (E_RNA) where: Base-Base interactions energy: -588.111 where: short stacking energy: -251.071 Base-Backbone interact. energy: -1.627 local terms energy: -267.916518 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -75.687 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: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -877.770206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.770206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.770206 (E_RNA) where: Base-Base interactions energy: -617.396 where: short stacking energy: -243.972 Base-Backbone interact. energy: -1.635 local terms energy: -258.738500 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -75.457 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: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -837.569242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.569242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.569242 (E_RNA) where: Base-Base interactions energy: -570.128 where: short stacking energy: -247.811 Base-Backbone interact. energy: -1.188 local terms energy: -266.253826 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -59.247 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -68.748 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: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -761.023800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.023800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.023800 (E_RNA) where: Base-Base interactions energy: -524.825 where: short stacking energy: -229.783 Base-Backbone interact. energy: -0.393 local terms energy: -235.806233 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -60.232 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: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -712.561520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.561520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.561520 (E_RNA) where: Base-Base interactions energy: -490.259 where: short stacking energy: -210.915 Base-Backbone interact. energy: -0.965 local terms energy: -221.337085 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -63.673 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: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -671.501131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.501131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.501131 (E_RNA) where: Base-Base interactions energy: -457.239 where: short stacking energy: -201.670 Base-Backbone interact. energy: 0.270 local terms energy: -214.532019 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -55.671 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: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -559.441231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.441231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.441231 (E_RNA) where: Base-Base interactions energy: -375.347 where: short stacking energy: -189.859 Base-Backbone interact. energy: 1.227 local terms energy: -185.320998 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -43.381 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -509.875188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.875188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.875188 (E_RNA) where: Base-Base interactions energy: -314.125 where: short stacking energy: -151.833 Base-Backbone interact. energy: 0.098 local terms energy: -195.848223 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -27.911 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: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -445.796301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.796301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.796301 (E_RNA) where: Base-Base interactions energy: -260.524 where: short stacking energy: -125.617 Base-Backbone interact. energy: -0.647 local terms energy: -184.625530 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -30.539 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: 10, replica: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -219.399424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.399424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.399424 (E_RNA) where: Base-Base interactions energy: -81.325 where: short stacking energy: -70.842 Base-Backbone interact. energy: 1.792 local terms energy: -139.866034 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -3.188 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: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -876.868225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.868225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.868225 (E_RNA) where: Base-Base interactions energy: -601.311 where: short stacking energy: -244.185 Base-Backbone interact. energy: -2.674 local terms energy: -272.883555 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -75.053 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: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -858.458465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.458465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.458465 (E_RNA) where: Base-Base interactions energy: -603.267 where: short stacking energy: -265.871 Base-Backbone interact. energy: -0.048 local terms energy: -255.142671 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -79.785 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: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -824.217688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.217688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.217688 (E_RNA) where: Base-Base interactions energy: -576.028 where: short stacking energy: -249.112 Base-Backbone interact. energy: -0.677 local terms energy: -247.511931 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -68.875 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: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -743.567728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.567728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.567728 (E_RNA) where: Base-Base interactions energy: -503.313 where: short stacking energy: -213.138 Base-Backbone interact. energy: -1.042 local terms energy: -239.212197 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -57.810 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: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -721.245994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.245994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.245994 (E_RNA) where: Base-Base interactions energy: -487.407 where: short stacking energy: -202.405 Base-Backbone interact. energy: -1.339 local terms energy: -232.500120 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -49.548 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: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -679.181059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.181059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.181059 (E_RNA) where: Base-Base interactions energy: -467.967 where: short stacking energy: -206.869 Base-Backbone interact. energy: -0.358 local terms energy: -210.855949 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -56.901 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: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -573.354167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.354167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.354167 (E_RNA) where: Base-Base interactions energy: -382.279 where: short stacking energy: -181.688 Base-Backbone interact. energy: -0.633 local terms energy: -190.441593 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -39.602 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: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -492.600660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.600660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.600660 (E_RNA) where: Base-Base interactions energy: -310.429 where: short stacking energy: -159.934 Base-Backbone interact. energy: -1.208 local terms energy: -180.963668 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -30.169 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: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -439.800789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.800789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.800789 (E_RNA) where: Base-Base interactions energy: -257.299 where: short stacking energy: -132.772 Base-Backbone interact. energy: -1.159 local terms energy: -181.343196 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -31.772 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: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -227.080189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.080189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.080189 (E_RNA) where: Base-Base interactions energy: -67.700 where: short stacking energy: -67.653 Base-Backbone interact. energy: -0.999 local terms energy: -158.381525 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -21.853 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: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -900.149902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.149902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.149902 (E_RNA) where: Base-Base interactions energy: -620.486 where: short stacking energy: -273.387 Base-Backbone interact. energy: -0.864 local terms energy: -278.799883 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -57.830 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -82.858 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: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -850.247732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.247732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.247732 (E_RNA) where: Base-Base interactions energy: -586.829 where: short stacking energy: -261.729 Base-Backbone interact. energy: 0.285 local terms energy: -263.703623 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -54.239 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -81.048 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: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -818.371063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.371063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.371063 (E_RNA) where: Base-Base interactions energy: -563.721 where: short stacking energy: -242.753 Base-Backbone interact. energy: -1.210 local terms energy: -253.439491 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -73.787 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: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -748.087300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.087300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.087300 (E_RNA) where: Base-Base interactions energy: -512.595 where: short stacking energy: -224.413 Base-Backbone interact. energy: -0.012 local terms energy: -235.480211 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -69.364 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: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -718.084233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.084233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.084233 (E_RNA) where: Base-Base interactions energy: -478.243 where: short stacking energy: -216.446 Base-Backbone interact. energy: -1.644 local terms energy: -238.197431 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -30.131 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: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -661.254094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.254094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.254094 (E_RNA) where: Base-Base interactions energy: -458.475 where: short stacking energy: -205.363 Base-Backbone interact. energy: -0.313 local terms energy: -202.466864 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -46.674 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: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -585.904388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.904388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.904388 (E_RNA) where: Base-Base interactions energy: -383.289 where: short stacking energy: -157.707 Base-Backbone interact. energy: 1.158 local terms energy: -203.773521 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -38.955 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: 235 Temperature: 1.250000 Total energy: -462.027751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.027751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.027751 (E_RNA) where: Base-Base interactions energy: -287.807 where: short stacking energy: -124.299 Base-Backbone interact. energy: 1.034 local terms energy: -175.255246 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -24.897 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: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -467.472217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.472217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.472217 (E_RNA) where: Base-Base interactions energy: -281.726 where: short stacking energy: -135.550 Base-Backbone interact. energy: 0.412 local terms energy: -186.158633 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -34.661 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: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -202.642304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.642304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.642304 (E_RNA) where: Base-Base interactions energy: -80.139 where: short stacking energy: -57.899 Base-Backbone interact. energy: 0.231 local terms energy: -122.734263 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: 4.789 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: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -887.617430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.617430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.617430 (E_RNA) where: Base-Base interactions energy: -618.284 where: short stacking energy: -258.811 Base-Backbone interact. energy: 0.721 local terms energy: -270.054457 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -41.606 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: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -838.954616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.954616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.954616 (E_RNA) where: Base-Base interactions energy: -589.671 where: short stacking energy: -262.645 Base-Backbone interact. energy: -0.526 local terms energy: -248.757998 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -69.170 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: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -846.730223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.730223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.730223 (E_RNA) where: Base-Base interactions energy: -574.978 where: short stacking energy: -254.886 Base-Backbone interact. energy: -0.562 local terms energy: -271.190058 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -75.240 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: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -757.564310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.564310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.564310 (E_RNA) where: Base-Base interactions energy: -527.639 where: short stacking energy: -221.951 Base-Backbone interact. energy: -1.947 local terms energy: -227.977590 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -65.975 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: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -731.748582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.748582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.748582 (E_RNA) where: Base-Base interactions energy: -511.638 where: short stacking energy: -213.966 Base-Backbone interact. energy: -0.295 local terms energy: -219.815008 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -53.584 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: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -645.869199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.869199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.869199 (E_RNA) where: Base-Base interactions energy: -437.489 where: short stacking energy: -193.069 Base-Backbone interact. energy: 0.592 local terms energy: -208.972699 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -46.716 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: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -598.210405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.210405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.210405 (E_RNA) where: Base-Base interactions energy: -406.527 where: short stacking energy: -181.081 Base-Backbone interact. energy: -0.019 local terms energy: -191.664364 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -38.014 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: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -457.812075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.812075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.812075 (E_RNA) where: Base-Base interactions energy: -282.034 where: short stacking energy: -151.836 Base-Backbone interact. energy: 1.770 local terms energy: -177.548249 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -32.838 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: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -460.908957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.908957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.908957 (E_RNA) where: Base-Base interactions energy: -291.632 where: short stacking energy: -143.376 Base-Backbone interact. energy: -0.101 local terms energy: -169.176321 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -25.289 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: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -217.122544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.122544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.122544 (E_RNA) where: Base-Base interactions energy: -71.754 where: short stacking energy: -65.127 Base-Backbone interact. energy: -1.159 local terms energy: -144.208758 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -4.541 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: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -881.177880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.177880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.177880 (E_RNA) where: Base-Base interactions energy: -616.425 where: short stacking energy: -257.521 Base-Backbone interact. energy: -1.060 local terms energy: -263.693194 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -76.938 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -850.167773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.167773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.167773 (E_RNA) where: Base-Base interactions energy: -600.308 where: short stacking energy: -250.523 Base-Backbone interact. energy: -0.351 local terms energy: -249.509370 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -72.485 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: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -812.129684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.129684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.129684 (E_RNA) where: Base-Base interactions energy: -563.886 where: short stacking energy: -253.660 Base-Backbone interact. energy: -0.839 local terms energy: -247.404710 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -72.051 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: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -728.654770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.654770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.654770 (E_RNA) where: Base-Base interactions energy: -500.268 where: short stacking energy: -217.158 Base-Backbone interact. energy: -0.778 local terms energy: -227.608362 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -720.754833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.754833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.754833 (E_RNA) where: Base-Base interactions energy: -510.745 where: short stacking energy: -208.476 Base-Backbone interact. energy: -1.183 local terms energy: -208.826422 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -55.153 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: 237 Temperature: 1.150000 Total energy: -649.738342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.738342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.738342 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -192.938 Base-Backbone interact. energy: -0.670 local terms energy: -211.893487 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -55.369 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: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -584.567123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.567123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.567123 (E_RNA) where: Base-Base interactions energy: -391.261 where: short stacking energy: -165.770 Base-Backbone interact. energy: -1.585 local terms energy: -191.720354 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -39.659 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: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -460.011706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.011706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.011706 (E_RNA) where: Base-Base interactions energy: -283.066 where: short stacking energy: -137.452 Base-Backbone interact. energy: 1.071 local terms energy: -178.016152 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -25.591 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: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -448.831556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.831556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.831556 (E_RNA) where: Base-Base interactions energy: -291.144 where: short stacking energy: -128.536 Base-Backbone interact. energy: -1.150 local terms energy: -156.537698 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -20.582 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: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -230.777441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.777441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.777441 (E_RNA) where: Base-Base interactions energy: -91.913 where: short stacking energy: -78.988 Base-Backbone interact. energy: -0.932 local terms energy: -137.931967 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: 1.483 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: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -895.925680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.925680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.925680 (E_RNA) where: Base-Base interactions energy: -633.337 where: short stacking energy: -266.624 Base-Backbone interact. energy: 0.539 local terms energy: -263.127063 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -75.786 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: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -840.723905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.723905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.723905 (E_RNA) where: Base-Base interactions energy: -576.314 where: short stacking energy: -256.198 Base-Backbone interact. energy: -0.762 local terms energy: -263.647787 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -78.900 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: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -820.673795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.673795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.673795 (E_RNA) where: Base-Base interactions energy: -569.927 where: short stacking energy: -239.906 Base-Backbone interact. energy: 0.965 local terms energy: -251.711789 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -74.040 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: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -743.348335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.348335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.348335 (E_RNA) where: Base-Base interactions energy: -514.566 where: short stacking energy: -230.336 Base-Backbone interact. energy: -0.422 local terms energy: -228.359789 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -70.648 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: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -721.509519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.509519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.509519 (E_RNA) where: Base-Base interactions energy: -496.943 where: short stacking energy: -188.138 Base-Backbone interact. energy: -1.220 local terms energy: -223.346028 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -52.161 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: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -655.478052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.478052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.478052 (E_RNA) where: Base-Base interactions energy: -428.269 where: short stacking energy: -200.724 Base-Backbone interact. energy: -0.091 local terms energy: -227.117388 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -53.598 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: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -576.099936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.099936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.099936 (E_RNA) where: Base-Base interactions energy: -361.416 where: short stacking energy: -155.062 Base-Backbone interact. energy: 0.938 local terms energy: -215.621381 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -40.321 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: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -484.185719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.185719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.185719 (E_RNA) where: Base-Base interactions energy: -299.443 where: short stacking energy: -139.726 Base-Backbone interact. energy: -0.680 local terms energy: -184.062188 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -41.622 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -28.391 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: 238 Temperature: 1.300000 Total energy: -465.142381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.142381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.142381 (E_RNA) where: Base-Base interactions energy: -298.322 where: short stacking energy: -134.142 Base-Backbone interact. energy: 0.648 local terms energy: -167.467867 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -23.277 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: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -240.194873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.194873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.194873 (E_RNA) where: Base-Base interactions energy: -86.393 where: short stacking energy: -68.335 Base-Backbone interact. energy: -0.371 local terms energy: -153.431019 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: 1.501 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: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -886.472985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.472985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.472985 (E_RNA) where: Base-Base interactions energy: -618.694 where: short stacking energy: -260.106 Base-Backbone interact. energy: -2.043 local terms energy: -265.735893 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -74.517 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: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -845.528326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.528326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.528326 (E_RNA) where: Base-Base interactions energy: -570.326 where: short stacking energy: -254.124 Base-Backbone interact. energy: -1.705 local terms energy: -273.497240 where: bonds (distance) C4'-P energy: -50.743 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -73.444 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: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -819.611620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.611620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.611620 (E_RNA) where: Base-Base interactions energy: -569.280 where: short stacking energy: -251.199 Base-Backbone interact. energy: 4.736 local terms energy: -255.067693 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -76.706 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: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -724.213742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.213742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.213742 (E_RNA) where: Base-Base interactions energy: -509.163 where: short stacking energy: -200.182 Base-Backbone interact. energy: -1.742 local terms energy: -213.308416 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -45.693 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: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -735.584889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.584889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.584889 (E_RNA) where: Base-Base interactions energy: -508.013 where: short stacking energy: -221.277 Base-Backbone interact. energy: -0.963 local terms energy: -226.608904 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -24.643 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: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -667.745537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.745537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.745537 (E_RNA) where: Base-Base interactions energy: -436.141 where: short stacking energy: -207.083 Base-Backbone interact. energy: -0.459 local terms energy: -231.144771 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -60.959 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: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -568.289815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.289815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.289815 (E_RNA) where: Base-Base interactions energy: -379.490 where: short stacking energy: -160.068 Base-Backbone interact. energy: 0.724 local terms energy: -189.523059 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -27.135 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: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -493.295391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.295391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.295391 (E_RNA) where: Base-Base interactions energy: -301.915 where: short stacking energy: -151.861 Base-Backbone interact. energy: 0.448 local terms energy: -191.828551 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -40.329 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: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -473.006806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.006806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.006806 (E_RNA) where: Base-Base interactions energy: -310.791 where: short stacking energy: -159.076 Base-Backbone interact. energy: -1.683 local terms energy: -160.532671 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -39.612 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: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -269.167129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.167129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.167129 (E_RNA) where: Base-Base interactions energy: -106.874 where: short stacking energy: -67.709 Base-Backbone interact. energy: -0.531 local terms energy: -161.762263 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: 0.826 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: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -865.959974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.959974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.959974 (E_RNA) where: Base-Base interactions energy: -602.999 where: short stacking energy: -257.547 Base-Backbone interact. energy: -2.418 local terms energy: -260.543600 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -39.099 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: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -858.842188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.842188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.842188 (E_RNA) where: Base-Base interactions energy: -595.960 where: short stacking energy: -245.719 Base-Backbone interact. energy: -0.608 local terms energy: -262.275012 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -70.378 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: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -803.796614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.796614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.796614 (E_RNA) where: Base-Base interactions energy: -559.447 where: short stacking energy: -243.945 Base-Backbone interact. energy: -1.028 local terms energy: -243.321301 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -69.088 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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -735.432231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.432231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.432231 (E_RNA) where: Base-Base interactions energy: -520.675 where: short stacking energy: -213.389 Base-Backbone interact. energy: -0.789 local terms energy: -213.968111 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -53.764 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -750.064693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.064693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.064693 (E_RNA) where: Base-Base interactions energy: -504.178 where: short stacking energy: -207.480 Base-Backbone interact. energy: 2.679 local terms energy: -248.565697 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -43.551 tors. eta vs tors. theta energy: -65.434 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: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -685.295627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.295627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.295627 (E_RNA) where: Base-Base interactions energy: -442.752 where: short stacking energy: -215.237 Base-Backbone interact. energy: -0.114 local terms energy: -242.429449 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -66.240 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: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -561.879412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.879412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.879412 (E_RNA) where: Base-Base interactions energy: -379.397 where: short stacking energy: -174.294 Base-Backbone interact. energy: -0.859 local terms energy: -181.623262 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -36.341 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: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -480.982805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.982805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.982805 (E_RNA) where: Base-Base interactions energy: -282.963 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.858 local terms energy: -197.161971 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -35.024 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: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -467.378896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.378896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.378896 (E_RNA) where: Base-Base interactions energy: -296.976 where: short stacking energy: -137.315 Base-Backbone interact. energy: 0.214 local terms energy: -170.616880 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -34.054 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: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -244.124319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.124319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.124319 (E_RNA) where: Base-Base interactions energy: -104.067 where: short stacking energy: -66.847 Base-Backbone interact. energy: 1.636 local terms energy: -141.693209 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -2.615 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: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -869.080508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.080508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.080508 (E_RNA) where: Base-Base interactions energy: -607.180 where: short stacking energy: -239.071 Base-Backbone interact. energy: -1.727 local terms energy: -260.173957 where: bonds (distance) C4'-P energy: -51.217 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -68.691 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: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -846.112131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.112131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.112131 (E_RNA) where: Base-Base interactions energy: -583.294 where: short stacking energy: -253.192 Base-Backbone interact. energy: -1.037 local terms energy: -261.780563 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -78.374 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: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -833.358603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.358603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.358603 (E_RNA) where: Base-Base interactions energy: -576.697 where: short stacking energy: -244.608 Base-Backbone interact. energy: -0.941 local terms energy: -255.721172 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -70.517 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: 241 Temperature: 1.050000 Total energy: -761.598301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.598301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.598301 (E_RNA) where: Base-Base interactions energy: -532.043 where: short stacking energy: -240.802 Base-Backbone interact. energy: -1.105 local terms energy: -228.450833 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -74.712 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: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -722.608689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.608689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.608689 (E_RNA) where: Base-Base interactions energy: -487.449 where: short stacking energy: -203.303 Base-Backbone interact. energy: -1.719 local terms energy: -233.441132 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -57.213 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: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -701.218372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.218372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.218372 (E_RNA) where: Base-Base interactions energy: -484.021 where: short stacking energy: -203.640 Base-Backbone interact. energy: -1.506 local terms energy: -215.691413 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -56.115 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: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -565.938526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.938526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.938526 (E_RNA) where: Base-Base interactions energy: -353.711 where: short stacking energy: -170.404 Base-Backbone interact. energy: -0.325 local terms energy: -211.902679 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -38.714 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -45.638 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: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -480.229719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.229719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.229719 (E_RNA) where: Base-Base interactions energy: -299.267 where: short stacking energy: -142.880 Base-Backbone interact. energy: 0.672 local terms energy: -181.635256 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -28.591 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: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -424.317358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.317358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.317358 (E_RNA) where: Base-Base interactions energy: -261.648 where: short stacking energy: -132.851 Base-Backbone interact. energy: -1.165 local terms energy: -161.504225 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -29.245 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: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -237.199327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.199327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.199327 (E_RNA) where: Base-Base interactions energy: -109.447 where: short stacking energy: -72.556 Base-Backbone interact. energy: 3.548 local terms energy: -131.300372 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: 4.610 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: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -855.357572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.357572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.357572 (E_RNA) where: Base-Base interactions energy: -588.507 where: short stacking energy: -260.523 Base-Backbone interact. energy: -1.257 local terms energy: -265.593818 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -50.425 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -79.791 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: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -853.232262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.232262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.232262 (E_RNA) where: Base-Base interactions energy: -600.617 where: short stacking energy: -237.911 Base-Backbone interact. energy: 0.446 local terms energy: -253.061025 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -71.704 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: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -841.355364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.355364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.355364 (E_RNA) where: Base-Base interactions energy: -598.984 where: short stacking energy: -251.348 Base-Backbone interact. energy: -0.650 local terms energy: -241.721548 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -72.832 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: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -740.135324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.135324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.135324 (E_RNA) where: Base-Base interactions energy: -494.802 where: short stacking energy: -218.483 Base-Backbone interact. energy: 0.288 local terms energy: -245.621340 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -66.462 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: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -687.821932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.821932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.821932 (E_RNA) where: Base-Base interactions energy: -475.371 where: short stacking energy: -206.476 Base-Backbone interact. energy: -0.832 local terms energy: -211.618496 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -51.912 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: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -662.663781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.663781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.663781 (E_RNA) where: Base-Base interactions energy: -452.045 where: short stacking energy: -218.236 Base-Backbone interact. energy: -1.209 local terms energy: -209.409492 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -52.316 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: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -561.886850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.886850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.886850 (E_RNA) where: Base-Base interactions energy: -379.152 where: short stacking energy: -176.553 Base-Backbone interact. energy: 0.216 local terms energy: -182.951835 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -39.725 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: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -472.084937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.084937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.084937 (E_RNA) where: Base-Base interactions energy: -293.055 where: short stacking energy: -132.892 Base-Backbone interact. energy: -0.460 local terms energy: -178.570377 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -25.414 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: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -424.956491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.956491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.956491 (E_RNA) where: Base-Base interactions energy: -273.104 where: short stacking energy: -111.114 Base-Backbone interact. energy: 3.147 local terms energy: -154.999514 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -17.597 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: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -281.787397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.787397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.787397 (E_RNA) where: Base-Base interactions energy: -135.561 where: short stacking energy: -93.919 Base-Backbone interact. energy: 2.290 local terms energy: -148.516218 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -1.871 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: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -871.994020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.994020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.994020 (E_RNA) where: Base-Base interactions energy: -604.063 where: short stacking energy: -269.591 Base-Backbone interact. energy: -0.245 local terms energy: -267.685761 where: bonds (distance) C4'-P energy: -52.915 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -75.792 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: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -858.711686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.711686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.711686 (E_RNA) where: Base-Base interactions energy: -593.715 where: short stacking energy: -255.911 Base-Backbone interact. energy: -1.487 local terms energy: -263.510068 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -76.905 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: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -827.250031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.250031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.250031 (E_RNA) where: Base-Base interactions energy: -577.425 where: short stacking energy: -253.155 Base-Backbone interact. energy: -0.753 local terms energy: -249.072627 where: bonds (distance) C4'-P energy: -38.675 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -57.175 flat angles P-C4'-P energy: -29.449 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: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -750.605229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.605229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.605229 (E_RNA) where: Base-Base interactions energy: -491.078 where: short stacking energy: -207.737 Base-Backbone interact. energy: -0.427 local terms energy: -259.099840 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -72.557 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: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -697.429147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.429147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.429147 (E_RNA) where: Base-Base interactions energy: -468.003 where: short stacking energy: -212.507 Base-Backbone interact. energy: -0.177 local terms energy: -229.248399 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -60.152 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: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -654.750025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.750025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.750025 (E_RNA) where: Base-Base interactions energy: -423.496 where: short stacking energy: -195.429 Base-Backbone interact. energy: 0.535 local terms energy: -231.788894 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -50.523 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: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -588.815025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.815025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.815025 (E_RNA) where: Base-Base interactions energy: -395.178 where: short stacking energy: -183.565 Base-Backbone interact. energy: -0.461 local terms energy: -193.175551 where: bonds (distance) C4'-P energy: -33.601 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -33.905 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: 243 Temperature: 1.250000 Total energy: -485.694897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.694897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.694897 (E_RNA) where: Base-Base interactions energy: -320.880 where: short stacking energy: -150.552 Base-Backbone interact. energy: -0.718 local terms energy: -164.096850 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -24.245 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: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -448.579379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.579379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.579379 (E_RNA) where: Base-Base interactions energy: -278.606 where: short stacking energy: -127.235 Base-Backbone interact. energy: 2.352 local terms energy: -172.324601 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -17.976 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: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -246.734581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.734581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.734581 (E_RNA) where: Base-Base interactions energy: -110.210 where: short stacking energy: -58.881 Base-Backbone interact. energy: -0.720 local terms energy: -135.804298 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: 3.649 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: 244 Temperature: 0.900000 Total energy: -876.858255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.858255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.858255 (E_RNA) where: Base-Base interactions energy: -605.028 where: short stacking energy: -268.050 Base-Backbone interact. energy: -0.698 local terms energy: -271.132006 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -80.022 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: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -850.503640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.503640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.503640 (E_RNA) where: Base-Base interactions energy: -594.231 where: short stacking energy: -259.073 Base-Backbone interact. energy: -0.851 local terms energy: -255.422006 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -57.767 flat angles P-C4'-P energy: -39.102 tors. eta vs tors. theta energy: -71.725 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: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -825.575612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.575612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.575612 (E_RNA) where: Base-Base interactions energy: -568.857 where: short stacking energy: -234.534 Base-Backbone interact. energy: 0.711 local terms energy: -257.429442 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -41.502 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: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -777.142970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.142970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.142970 (E_RNA) where: Base-Base interactions energy: -526.801 where: short stacking energy: -239.918 Base-Backbone interact. energy: -1.912 local terms energy: -248.430245 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -78.657 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: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -723.946511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.946511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.946511 (E_RNA) where: Base-Base interactions energy: -474.289 where: short stacking energy: -222.895 Base-Backbone interact. energy: 0.405 local terms energy: -250.062698 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -66.412 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: 244 Temperature: 1.150000 Total energy: -718.381680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.381680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.381680 (E_RNA) where: Base-Base interactions energy: -497.579 where: short stacking energy: -225.298 Base-Backbone interact. energy: -2.744 local terms energy: -218.059023 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -58.351 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: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -599.627096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.627096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.627096 (E_RNA) where: Base-Base interactions energy: -388.034 where: short stacking energy: -169.745 Base-Backbone interact. energy: 1.886 local terms energy: -213.479815 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -42.100 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -465.766154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.766154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.766154 (E_RNA) where: Base-Base interactions energy: -284.468 where: short stacking energy: -138.072 Base-Backbone interact. energy: 1.768 local terms energy: -183.065677 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -31.431 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: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -453.196940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.196940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.196940 (E_RNA) where: Base-Base interactions energy: -291.386 where: short stacking energy: -146.690 Base-Backbone interact. energy: 1.047 local terms energy: -162.857756 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -25.668 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: 244 Temperature: 1.350000 Total energy: -208.835800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.835800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.835800 (E_RNA) where: Base-Base interactions energy: -76.524 where: short stacking energy: -72.840 Base-Backbone interact. energy: -0.359 local terms energy: -131.953215 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: 0.703 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: 245 Temperature: 0.900000 Total energy: -853.489149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.489149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.489149 (E_RNA) where: Base-Base interactions energy: -587.016 where: short stacking energy: -247.945 Base-Backbone interact. energy: -0.320 local terms energy: -266.152422 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -76.832 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: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -849.443568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.443568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.443568 (E_RNA) where: Base-Base interactions energy: -599.433 where: short stacking energy: -257.079 Base-Backbone interact. energy: -1.522 local terms energy: -248.488802 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -74.889 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: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -829.826923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.826923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.826923 (E_RNA) where: Base-Base interactions energy: -571.564 where: short stacking energy: -242.035 Base-Backbone interact. energy: -1.519 local terms energy: -256.744063 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -72.570 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: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -779.836533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.836533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.836533 (E_RNA) where: Base-Base interactions energy: -530.788 where: short stacking energy: -234.365 Base-Backbone interact. energy: -0.721 local terms energy: -248.327819 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -69.234 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: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -723.111371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.111371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.111371 (E_RNA) where: Base-Base interactions energy: -473.609 where: short stacking energy: -209.965 Base-Backbone interact. energy: -0.669 local terms energy: -248.832798 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -63.229 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: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -701.650766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.650766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.650766 (E_RNA) where: Base-Base interactions energy: -456.188 where: short stacking energy: -206.152 Base-Backbone interact. energy: -0.198 local terms energy: -245.264921 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -69.785 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: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -595.543637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.543637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.543637 (E_RNA) where: Base-Base interactions energy: -411.893 where: short stacking energy: -174.497 Base-Backbone interact. energy: -1.798 local terms energy: -181.852301 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -40.029 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: 245 Temperature: 1.250000 Total energy: -460.999699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.999699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.999699 (E_RNA) where: Base-Base interactions energy: -277.406 where: short stacking energy: -142.204 Base-Backbone interact. energy: -0.898 local terms energy: -182.695716 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -29.630 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: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -475.522215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.522215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.522215 (E_RNA) where: Base-Base interactions energy: -296.008 where: short stacking energy: -138.029 Base-Backbone interact. energy: -1.152 local terms energy: -178.362227 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -29.210 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: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -222.094214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.094214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.094214 (E_RNA) where: Base-Base interactions energy: -83.801 where: short stacking energy: -64.277 Base-Backbone interact. energy: -0.485 local terms energy: -137.808194 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: 12.271 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: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -867.679440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.679440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.679440 (E_RNA) where: Base-Base interactions energy: -604.992 where: short stacking energy: -258.236 Base-Backbone interact. energy: -0.629 local terms energy: -262.058379 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -71.081 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: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -842.010746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.010746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.010746 (E_RNA) where: Base-Base interactions energy: -573.660 where: short stacking energy: -266.907 Base-Backbone interact. energy: -1.052 local terms energy: -267.298394 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -79.482 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -830.694380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.694380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.694380 (E_RNA) where: Base-Base interactions energy: -571.669 where: short stacking energy: -244.894 Base-Backbone interact. energy: -0.604 local terms energy: -258.420948 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -58.145 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -74.832 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: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -776.635472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.635472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.635472 (E_RNA) where: Base-Base interactions energy: -543.452 where: short stacking energy: -238.854 Base-Backbone interact. energy: -1.295 local terms energy: -231.889013 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -69.463 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: 246 Temperature: 1.100000 Total energy: -728.226437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.226437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.226437 (E_RNA) where: Base-Base interactions energy: -495.402 where: short stacking energy: -224.204 Base-Backbone interact. energy: -2.434 local terms energy: -230.389637 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -64.475 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: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -701.784691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.784691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.784691 (E_RNA) where: Base-Base interactions energy: -491.986 where: short stacking energy: -216.107 Base-Backbone interact. energy: -0.437 local terms energy: -209.362321 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -61.812 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: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -580.205275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.205275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.205275 (E_RNA) where: Base-Base interactions energy: -384.768 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.654 local terms energy: -194.783871 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -42.399 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: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -451.028720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.028720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.028720 (E_RNA) where: Base-Base interactions energy: -272.925 where: short stacking energy: -131.427 Base-Backbone interact. energy: -1.158 local terms energy: -176.945276 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -23.605 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: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -471.702184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.702184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.702184 (E_RNA) where: Base-Base interactions energy: -297.022 where: short stacking energy: -130.780 Base-Backbone interact. energy: -1.125 local terms energy: -173.554788 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -33.053 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: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -204.245899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.245899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.245899 (E_RNA) where: Base-Base interactions energy: -79.631 where: short stacking energy: -69.141 Base-Backbone interact. energy: 3.363 local terms energy: -127.977703 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: 6.473 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: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -871.954125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.954125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.954125 (E_RNA) where: Base-Base interactions energy: -606.745 where: short stacking energy: -263.560 Base-Backbone interact. energy: 0.051 local terms energy: -265.260862 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -78.607 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: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -823.186899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.186899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.186899 (E_RNA) where: Base-Base interactions energy: -563.319 where: short stacking energy: -250.932 Base-Backbone interact. energy: -0.614 local terms energy: -259.253724 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -70.486 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: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -819.520052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.520052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.520052 (E_RNA) where: Base-Base interactions energy: -572.850 where: short stacking energy: -245.883 Base-Backbone interact. energy: -0.398 local terms energy: -246.272301 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -64.048 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: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -755.395317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.395317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.395317 (E_RNA) where: Base-Base interactions energy: -526.828 where: short stacking energy: -226.770 Base-Backbone interact. energy: 2.000 local terms energy: -230.567356 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -68.466 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: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -740.487056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.487056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.487056 (E_RNA) where: Base-Base interactions energy: -508.340 where: short stacking energy: -233.327 Base-Backbone interact. energy: 0.303 local terms energy: -232.449845 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -36.499 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: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -723.288286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.288286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.288286 (E_RNA) where: Base-Base interactions energy: -510.071 where: short stacking energy: -220.925 Base-Backbone interact. energy: 2.437 local terms energy: -215.653667 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -61.460 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: 247 Temperature: 1.200000 Total energy: -616.696222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.696222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.696222 (E_RNA) where: Base-Base interactions energy: -416.905 where: short stacking energy: -180.225 Base-Backbone interact. energy: 0.113 local terms energy: -199.903874 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -43.183 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -48.256 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: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -484.686684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.686684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.686684 (E_RNA) where: Base-Base interactions energy: -300.566 where: short stacking energy: -120.819 Base-Backbone interact. energy: -0.460 local terms energy: -183.660105 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -27.667 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: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -390.411078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.411078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.411078 (E_RNA) where: Base-Base interactions energy: -228.209 where: short stacking energy: -105.493 Base-Backbone interact. energy: 0.870 local terms energy: -163.071964 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -12.995 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: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -202.599590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.599590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.599590 (E_RNA) where: Base-Base interactions energy: -69.998 where: short stacking energy: -57.401 Base-Backbone interact. energy: 0.795 local terms energy: -133.396444 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: 14.757 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: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -881.245377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.245377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.245377 (E_RNA) where: Base-Base interactions energy: -610.667 where: short stacking energy: -265.969 Base-Backbone interact. energy: -0.807 local terms energy: -269.771451 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -79.314 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: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -848.018378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.018378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.018378 (E_RNA) where: Base-Base interactions energy: -588.592 where: short stacking energy: -251.353 Base-Backbone interact. energy: -0.179 local terms energy: -259.247729 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -70.632 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: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -761.158905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.158905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.158905 (E_RNA) where: Base-Base interactions energy: -520.713 where: short stacking energy: -222.240 Base-Backbone interact. energy: 3.319 local terms energy: -243.764457 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -64.588 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: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -808.704289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.704289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.704289 (E_RNA) where: Base-Base interactions energy: -550.000 where: short stacking energy: -229.773 Base-Backbone interact. energy: -1.356 local terms energy: -257.347948 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -75.688 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: 248 Temperature: 1.100000 Total energy: -735.426446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.426446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.426446 (E_RNA) where: Base-Base interactions energy: -498.195 where: short stacking energy: -214.360 Base-Backbone interact. energy: 2.009 local terms energy: -239.240202 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -69.015 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: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -678.618247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.618247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.618247 (E_RNA) where: Base-Base interactions energy: -468.752 where: short stacking energy: -214.047 Base-Backbone interact. energy: -2.317 local terms energy: -207.549168 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -56.321 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: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -601.969249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.969249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.969249 (E_RNA) where: Base-Base interactions energy: -389.821 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.442 local terms energy: -211.706278 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -45.931 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: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -500.335022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.335022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.335022 (E_RNA) where: Base-Base interactions energy: -316.346 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.686 local terms energy: -183.302721 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -29.135 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: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -389.813994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.813994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.813994 (E_RNA) where: Base-Base interactions energy: -231.403 where: short stacking energy: -122.943 Base-Backbone interact. energy: -1.453 local terms energy: -156.958003 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -18.287 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: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -222.269260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.269260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.269260 (E_RNA) where: Base-Base interactions energy: -76.547 where: short stacking energy: -68.381 Base-Backbone interact. energy: -1.389 local terms energy: -144.333090 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -2.967 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: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -890.693087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.693087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.693087 (E_RNA) where: Base-Base interactions energy: -626.427 where: short stacking energy: -259.560 Base-Backbone interact. energy: -0.890 local terms energy: -263.375953 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -76.063 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: 249 Temperature: 0.950000 Total energy: -832.403748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.403748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.403748 (E_RNA) where: Base-Base interactions energy: -592.102 where: short stacking energy: -264.850 Base-Backbone interact. energy: -0.410 local terms energy: -239.891799 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -75.462 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: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -804.364639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.364639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.364639 (E_RNA) where: Base-Base interactions energy: -567.885 where: short stacking energy: -240.688 Base-Backbone interact. energy: -0.234 local terms energy: -236.245685 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -70.637 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: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -765.907843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.907843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.907843 (E_RNA) where: Base-Base interactions energy: -528.011 where: short stacking energy: -227.986 Base-Backbone interact. energy: 0.446 local terms energy: -238.342423 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -57.321 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: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -795.534222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.534222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.534222 (E_RNA) where: Base-Base interactions energy: -561.980 where: short stacking energy: -235.165 Base-Backbone interact. energy: -0.906 local terms energy: -232.648303 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -66.267 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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -649.537201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.537201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.537201 (E_RNA) where: Base-Base interactions energy: -445.531 where: short stacking energy: -208.962 Base-Backbone interact. energy: -1.343 local terms energy: -202.662910 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -55.457 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: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -586.861903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.861903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.861903 (E_RNA) where: Base-Base interactions energy: -395.820 where: short stacking energy: -187.531 Base-Backbone interact. energy: -0.209 local terms energy: -190.832845 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -43.365 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: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -489.295555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.295555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.295555 (E_RNA) where: Base-Base interactions energy: -302.457 where: short stacking energy: -129.492 Base-Backbone interact. energy: -1.069 local terms energy: -185.769974 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -21.895 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: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -382.762113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.762113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.762113 (E_RNA) where: Base-Base interactions energy: -208.436 where: short stacking energy: -117.459 Base-Backbone interact. energy: -0.377 local terms energy: -173.949486 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -23.098 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: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -227.416579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.416579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.416579 (E_RNA) where: Base-Base interactions energy: -96.496 where: short stacking energy: -83.025 Base-Backbone interact. energy: 7.507 local terms energy: -138.427384 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -0.403 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: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -861.969253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.969253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.969253 (E_RNA) where: Base-Base interactions energy: -599.933 where: short stacking energy: -273.073 Base-Backbone interact. energy: -1.899 local terms energy: -260.137747 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -54.098 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -79.178 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: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -869.450651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.450651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.450651 (E_RNA) where: Base-Base interactions energy: -608.923 where: short stacking energy: -264.967 Base-Backbone interact. energy: -0.104 local terms energy: -260.424403 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -77.882 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: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -799.295822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.295822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.295822 (E_RNA) where: Base-Base interactions energy: -543.249 where: short stacking energy: -238.339 Base-Backbone interact. energy: -1.705 local terms energy: -254.341827 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -40.351 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: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -760.409260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.409260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.409260 (E_RNA) where: Base-Base interactions energy: -523.192 where: short stacking energy: -234.416 Base-Backbone interact. energy: -0.738 local terms energy: -236.479103 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -66.335 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: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -775.903419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.903419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.903419 (E_RNA) where: Base-Base interactions energy: -539.372 where: short stacking energy: -220.296 Base-Backbone interact. energy: -0.486 local terms energy: -236.046180 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -60.933 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: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -634.681912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.681912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.681912 (E_RNA) where: Base-Base interactions energy: -426.806 where: short stacking energy: -199.543 Base-Backbone interact. energy: 1.009 local terms energy: -208.884866 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -54.074 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: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -595.004703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.004703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.004703 (E_RNA) where: Base-Base interactions energy: -407.073 where: short stacking energy: -182.445 Base-Backbone interact. energy: 1.302 local terms energy: -189.234384 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -50.135 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: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -501.226945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.226945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.226945 (E_RNA) where: Base-Base interactions energy: -314.180 where: short stacking energy: -138.818 Base-Backbone interact. energy: -0.847 local terms energy: -186.199492 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -28.600 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: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -404.428503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.428503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.428503 (E_RNA) where: Base-Base interactions energy: -230.416 where: short stacking energy: -122.457 Base-Backbone interact. energy: 0.957 local terms energy: -174.969502 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -25.365 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: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -236.556279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.556279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.556279 (E_RNA) where: Base-Base interactions energy: -105.579 where: short stacking energy: -70.274 Base-Backbone interact. energy: -0.937 local terms energy: -130.040304 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: 1.395 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: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -854.877665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.877665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.877665 (E_RNA) where: Base-Base interactions energy: -578.455 where: short stacking energy: -253.753 Base-Backbone interact. energy: -1.380 local terms energy: -275.042823 where: bonds (distance) C4'-P energy: -47.476 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -79.942 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: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -863.462749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.462749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.462749 (E_RNA) where: Base-Base interactions energy: -602.477 where: short stacking energy: -249.974 Base-Backbone interact. energy: 0.717 local terms energy: -261.702785 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -73.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -791.411339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.411339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.411339 (E_RNA) where: Base-Base interactions energy: -549.927 where: short stacking energy: -219.366 Base-Backbone interact. energy: -1.128 local terms energy: -240.356455 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -64.451 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: 251 Temperature: 1.050000 Total energy: -749.668843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.668843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.668843 (E_RNA) where: Base-Base interactions energy: -511.223 where: short stacking energy: -223.396 Base-Backbone interact. energy: -0.421 local terms energy: -238.024714 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -67.857 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: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -786.409319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.409319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.409319 (E_RNA) where: Base-Base interactions energy: -550.434 where: short stacking energy: -238.605 Base-Backbone interact. energy: 1.200 local terms energy: -237.175304 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -66.831 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: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -645.613040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.613040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.613040 (E_RNA) where: Base-Base interactions energy: -445.626 where: short stacking energy: -212.755 Base-Backbone interact. energy: -0.881 local terms energy: -199.105875 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -50.685 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: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -575.886748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.886748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.886748 (E_RNA) where: Base-Base interactions energy: -381.461 where: short stacking energy: -174.707 Base-Backbone interact. energy: 0.051 local terms energy: -194.476377 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -38.767 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: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -514.386211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.386211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.386211 (E_RNA) where: Base-Base interactions energy: -328.647 where: short stacking energy: -146.867 Base-Backbone interact. energy: 0.019 local terms energy: -185.758771 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -29.619 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: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -422.472107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.472107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.472107 (E_RNA) where: Base-Base interactions energy: -271.746 where: short stacking energy: -126.837 Base-Backbone interact. energy: 0.389 local terms energy: -151.115599 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -46.918 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -13.308 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: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -202.609996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.609996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.609996 (E_RNA) where: Base-Base interactions energy: -78.023 where: short stacking energy: -63.950 Base-Backbone interact. energy: -1.034 local terms energy: -123.553493 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: 10.517 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: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -878.263416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.263416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.263416 (E_RNA) where: Base-Base interactions energy: -614.194 where: short stacking energy: -268.037 Base-Backbone interact. energy: -0.606 local terms energy: -263.463115 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -77.652 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: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -847.997356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.997356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.997356 (E_RNA) where: Base-Base interactions energy: -583.687 where: short stacking energy: -255.336 Base-Backbone interact. energy: -1.479 local terms energy: -262.830821 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -75.845 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: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -778.374523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.374523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.374523 (E_RNA) where: Base-Base interactions energy: -529.291 where: short stacking energy: -233.321 Base-Backbone interact. energy: -0.436 local terms energy: -248.648215 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -64.265 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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -780.952436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.952436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.952436 (E_RNA) where: Base-Base interactions energy: -548.634 where: short stacking energy: -215.243 Base-Backbone interact. energy: -2.131 local terms energy: -230.187986 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -63.037 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: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -796.877447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.877447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.877447 (E_RNA) where: Base-Base interactions energy: -559.060 where: short stacking energy: -237.160 Base-Backbone interact. energy: -2.413 local terms energy: -235.404846 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -68.700 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: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -628.733785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.733785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.733785 (E_RNA) where: Base-Base interactions energy: -418.338 where: short stacking energy: -194.052 Base-Backbone interact. energy: 3.924 local terms energy: -214.319249 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -49.369 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -43.743 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: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -589.025014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.025014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.025014 (E_RNA) where: Base-Base interactions energy: -390.629 where: short stacking energy: -173.978 Base-Backbone interact. energy: 1.228 local terms energy: -199.624524 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -38.425 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -505.007883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.007883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.007883 (E_RNA) where: Base-Base interactions energy: -327.471 where: short stacking energy: -153.039 Base-Backbone interact. energy: 0.025 local terms energy: -177.561092 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -26.742 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: 252 Temperature: 1.300000 Total energy: -429.716982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.716982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.716982 (E_RNA) where: Base-Base interactions energy: -271.199 where: short stacking energy: -133.170 Base-Backbone interact. energy: -2.302 local terms energy: -156.215917 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -23.454 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: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -207.283204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.283204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.283204 (E_RNA) where: Base-Base interactions energy: -67.947 where: short stacking energy: -64.952 Base-Backbone interact. energy: -0.728 local terms energy: -138.607739 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: 5.526 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: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -874.868489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.868489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.868489 (E_RNA) where: Base-Base interactions energy: -617.216 where: short stacking energy: -264.686 Base-Backbone interact. energy: 2.007 local terms energy: -259.659226 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -78.192 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: 253 Temperature: 0.950000 Total energy: -856.759593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.759593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.759593 (E_RNA) where: Base-Base interactions energy: -592.305 where: short stacking energy: -256.330 Base-Backbone interact. energy: -1.135 local terms energy: -263.319408 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -72.480 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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -761.567623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.567623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.567623 (E_RNA) where: Base-Base interactions energy: -509.815 where: short stacking energy: -229.716 Base-Backbone interact. energy: -1.837 local terms energy: -249.915312 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -50.791 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -69.673 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: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -800.633196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.633196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.633196 (E_RNA) where: Base-Base interactions energy: -548.530 where: short stacking energy: -228.506 Base-Backbone interact. energy: -0.427 local terms energy: -251.676001 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -73.528 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: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -755.774852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.774852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.774852 (E_RNA) where: Base-Base interactions energy: -541.610 where: short stacking energy: -206.763 Base-Backbone interact. energy: -0.849 local terms energy: -213.315962 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -57.123 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: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -660.146277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.146277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.146277 (E_RNA) where: Base-Base interactions energy: -452.583 where: short stacking energy: -205.177 Base-Backbone interact. energy: 0.516 local terms energy: -208.079711 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -53.061 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: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -593.368289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.368289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368289 (E_RNA) where: Base-Base interactions energy: -411.160 where: short stacking energy: -180.949 Base-Backbone interact. energy: -1.046 local terms energy: -181.162102 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -50.868 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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -448.830489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.830489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.830489 (E_RNA) where: Base-Base interactions energy: -286.540 where: short stacking energy: -123.209 Base-Backbone interact. energy: -1.473 local terms energy: -160.817240 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -23.853 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: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -453.386905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.386905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.386905 (E_RNA) where: Base-Base interactions energy: -276.848 where: short stacking energy: -135.665 Base-Backbone interact. energy: -0.986 local terms energy: -175.552481 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -23.895 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: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -204.193870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.193870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.193870 (E_RNA) where: Base-Base interactions energy: -69.203 where: short stacking energy: -69.262 Base-Backbone interact. energy: -0.158 local terms energy: -134.832742 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: 5.585 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: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -871.900602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.900602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.900602 (E_RNA) where: Base-Base interactions energy: -610.314 where: short stacking energy: -258.412 Base-Backbone interact. energy: -1.533 local terms energy: -260.053306 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -72.882 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: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -824.080245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.080245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.080245 (E_RNA) where: Base-Base interactions energy: -572.294 where: short stacking energy: -248.212 Base-Backbone interact. energy: -1.603 local terms energy: -250.183412 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -74.004 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: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -825.660143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.660143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.660143 (E_RNA) where: Base-Base interactions energy: -559.292 where: short stacking energy: -229.349 Base-Backbone interact. energy: -0.878 local terms energy: -265.490149 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -72.648 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: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -753.989536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.989536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.989536 (E_RNA) where: Base-Base interactions energy: -513.014 where: short stacking energy: -216.539 Base-Backbone interact. energy: 0.981 local terms energy: -241.956292 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -61.472 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: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -768.278687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.278687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.278687 (E_RNA) where: Base-Base interactions energy: -550.110 where: short stacking energy: -224.970 Base-Backbone interact. energy: -0.310 local terms energy: -217.859179 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -55.311 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: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -637.716588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.716588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.716588 (E_RNA) where: Base-Base interactions energy: -427.241 where: short stacking energy: -198.565 Base-Backbone interact. energy: 0.777 local terms energy: -211.251914 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -55.275 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: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -601.597662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.597662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.597662 (E_RNA) where: Base-Base interactions energy: -394.988 where: short stacking energy: -185.744 Base-Backbone interact. energy: 1.315 local terms energy: -207.925244 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -47.727 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: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -481.241660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.241660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.241660 (E_RNA) where: Base-Base interactions energy: -299.484 where: short stacking energy: -148.618 Base-Backbone interact. energy: 0.864 local terms energy: -182.621667 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -43.137 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: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -453.242935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.242935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.242935 (E_RNA) where: Base-Base interactions energy: -277.716 where: short stacking energy: -128.011 Base-Backbone interact. energy: 0.922 local terms energy: -176.448685 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -23.281 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: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -215.970959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.970959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.970959 (E_RNA) where: Base-Base interactions energy: -87.114 where: short stacking energy: -67.689 Base-Backbone interact. energy: 0.394 local terms energy: -129.250392 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: 8.513 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: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -879.424355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.424355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.424355 (E_RNA) where: Base-Base interactions energy: -618.541 where: short stacking energy: -264.282 Base-Backbone interact. energy: -0.251 local terms energy: -260.631455 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -76.227 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: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -842.135534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.135534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.135534 (E_RNA) where: Base-Base interactions energy: -570.147 where: short stacking energy: -245.177 Base-Backbone interact. energy: -1.043 local terms energy: -270.945654 where: bonds (distance) C4'-P energy: -52.895 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -40.506 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: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -824.890446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.890446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.890446 (E_RNA) where: Base-Base interactions energy: -570.079 where: short stacking energy: -255.819 Base-Backbone interact. energy: -1.108 local terms energy: -253.703431 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -65.985 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: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -750.626576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.626576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.626576 (E_RNA) where: Base-Base interactions energy: -504.544 where: short stacking energy: -227.352 Base-Backbone interact. energy: 0.890 local terms energy: -246.972445 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -38.699 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: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -746.713937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.713937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.713937 (E_RNA) where: Base-Base interactions energy: -512.408 where: short stacking energy: -199.297 Base-Backbone interact. energy: -0.031 local terms energy: -234.275419 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -55.207 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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -639.316566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.316566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.316566 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -207.540 Base-Backbone interact. energy: 0.588 local terms energy: -206.804305 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -53.401 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: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -599.450614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.450614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.450614 (E_RNA) where: Base-Base interactions energy: -399.073 where: short stacking energy: -182.105 Base-Backbone interact. energy: -1.374 local terms energy: -199.004175 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -51.475 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -487.441414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.441414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.441414 (E_RNA) where: Base-Base interactions energy: -309.789 where: short stacking energy: -128.002 Base-Backbone interact. energy: 0.229 local terms energy: -177.881347 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -28.300 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: 255 Temperature: 1.300000 Total energy: -475.894450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.894450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.894450 (E_RNA) where: Base-Base interactions energy: -302.203 where: short stacking energy: -151.342 Base-Backbone interact. energy: -1.846 local terms energy: -171.845250 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -30.834 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: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -219.932272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.932272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.932272 (E_RNA) where: Base-Base interactions energy: -90.796 where: short stacking energy: -68.705 Base-Backbone interact. energy: -0.449 local terms energy: -128.687607 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -0.383 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: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -886.091769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.091769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.091769 (E_RNA) where: Base-Base interactions energy: -621.982 where: short stacking energy: -256.636 Base-Backbone interact. energy: -1.534 local terms energy: -262.575646 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -79.182 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: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -847.922987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.922987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.922987 (E_RNA) where: Base-Base interactions energy: -581.878 where: short stacking energy: -249.991 Base-Backbone interact. energy: -0.654 local terms energy: -265.390514 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -72.953 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: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -819.620443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.620443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.620443 (E_RNA) where: Base-Base interactions energy: -566.936 where: short stacking energy: -234.913 Base-Backbone interact. energy: -0.835 local terms energy: -251.849597 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -72.839 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: 256 Temperature: 1.050000 Total energy: -767.845415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.845415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.845415 (E_RNA) where: Base-Base interactions energy: -526.440 where: short stacking energy: -218.808 Base-Backbone interact. energy: 3.372 local terms energy: -244.777703 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -63.251 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: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -760.928328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.928328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.928328 (E_RNA) where: Base-Base interactions energy: -527.428 where: short stacking energy: -217.758 Base-Backbone interact. energy: -1.276 local terms energy: -232.223398 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -66.609 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: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -615.897717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.897717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.897717 (E_RNA) where: Base-Base interactions energy: -402.974 where: short stacking energy: -208.594 Base-Backbone interact. energy: -1.418 local terms energy: -211.506246 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -49.759 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: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -502.972963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.972963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.972963 (E_RNA) where: Base-Base interactions energy: -304.786 where: short stacking energy: -151.615 Base-Backbone interact. energy: 0.501 local terms energy: -198.687295 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -34.849 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: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -581.346874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.346874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.346874 (E_RNA) where: Base-Base interactions energy: -374.091 where: short stacking energy: -181.264 Base-Backbone interact. energy: -0.770 local terms energy: -206.485647 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -52.435 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: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -447.069251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.069251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.069251 (E_RNA) where: Base-Base interactions energy: -273.639 where: short stacking energy: -125.986 Base-Backbone interact. energy: -0.207 local terms energy: -173.222536 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -21.071 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: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -275.160827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.160827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.160827 (E_RNA) where: Base-Base interactions energy: -121.360 where: short stacking energy: -64.295 Base-Backbone interact. energy: 1.456 local terms energy: -155.257176 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -27.307 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: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -877.494718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.494718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.494718 (E_RNA) where: Base-Base interactions energy: -609.730 where: short stacking energy: -275.008 Base-Backbone interact. energy: -2.344 local terms energy: -265.420277 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -83.498 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: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -839.934936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.934936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.934936 (E_RNA) where: Base-Base interactions energy: -586.727 where: short stacking energy: -254.639 Base-Backbone interact. energy: -2.677 local terms energy: -250.530486 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -73.495 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: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -815.276556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.276556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.276556 (E_RNA) where: Base-Base interactions energy: -557.288 where: short stacking energy: -250.249 Base-Backbone interact. energy: -0.972 local terms energy: -257.016321 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -69.272 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: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -790.098076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.098076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.098076 (E_RNA) where: Base-Base interactions energy: -568.125 where: short stacking energy: -226.899 Base-Backbone interact. energy: -1.241 local terms energy: -220.732858 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -62.225 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: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -730.087875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.087875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.087875 (E_RNA) where: Base-Base interactions energy: -505.303 where: short stacking energy: -210.882 Base-Backbone interact. energy: 0.366 local terms energy: -225.151525 where: bonds (distance) C4'-P energy: -43.817 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -58.666 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: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -657.637990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.637990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.637990 (E_RNA) where: Base-Base interactions energy: -434.405 where: short stacking energy: -193.684 Base-Backbone interact. energy: -1.541 local terms energy: -221.692755 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -53.471 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: 257 Temperature: 1.200000 Total energy: -489.909011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.909011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.909011 (E_RNA) where: Base-Base interactions energy: -310.423 where: short stacking energy: -138.403 Base-Backbone interact. energy: -0.965 local terms energy: -178.520811 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -27.189 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: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -572.356533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.356533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.356533 (E_RNA) where: Base-Base interactions energy: -394.734 where: short stacking energy: -170.228 Base-Backbone interact. energy: 1.401 local terms energy: -179.023705 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -38.699 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: 257 Temperature: 1.300000 Total energy: -451.606207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.606207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.606207 (E_RNA) where: Base-Base interactions energy: -280.674 where: short stacking energy: -133.274 Base-Backbone interact. energy: 0.175 local terms energy: -171.107343 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -24.437 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: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -319.041402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.041402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.041402 (E_RNA) where: Base-Base interactions energy: -166.030 where: short stacking energy: -103.983 Base-Backbone interact. energy: 3.587 local terms energy: -156.598463 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -15.727 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: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -876.234430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.234430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.234430 (E_RNA) where: Base-Base interactions energy: -605.087 where: short stacking energy: -269.416 Base-Backbone interact. energy: -0.505 local terms energy: -270.643050 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -78.805 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -843.741707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.741707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.741707 (E_RNA) where: Base-Base interactions energy: -592.547 where: short stacking energy: -250.182 Base-Backbone interact. energy: -0.712 local terms energy: -250.483332 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -74.098 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: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -816.305834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.305834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.305834 (E_RNA) where: Base-Base interactions energy: -576.922 where: short stacking energy: -250.763 Base-Backbone interact. energy: 0.422 local terms energy: -239.804981 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -71.674 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: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -779.852144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.852144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.852144 (E_RNA) where: Base-Base interactions energy: -542.974 where: short stacking energy: -229.378 Base-Backbone interact. energy: -2.174 local terms energy: -234.704543 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -63.481 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: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -737.978082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.978082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.978082 (E_RNA) where: Base-Base interactions energy: -484.553 where: short stacking energy: -210.766 Base-Backbone interact. energy: -1.472 local terms energy: -251.954013 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -61.176 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: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -657.395947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.395947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.395947 (E_RNA) where: Base-Base interactions energy: -438.412 where: short stacking energy: -218.089 Base-Backbone interact. energy: -0.320 local terms energy: -218.663606 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -59.417 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: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -592.261772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.261772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.261772 (E_RNA) where: Base-Base interactions energy: -409.760 where: short stacking energy: -179.823 Base-Backbone interact. energy: -0.476 local terms energy: -182.025679 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -16.125 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -499.347375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.347375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.347375 (E_RNA) where: Base-Base interactions energy: -313.426 where: short stacking energy: -152.700 Base-Backbone interact. energy: -2.120 local terms energy: -183.800736 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -29.934 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: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -455.479845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.479845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.479845 (E_RNA) where: Base-Base interactions energy: -279.391 where: short stacking energy: -128.747 Base-Backbone interact. energy: -0.326 local terms energy: -175.762972 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -25.601 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: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -249.120915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.120915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.120915 (E_RNA) where: Base-Base interactions energy: -103.936 where: short stacking energy: -73.967 Base-Backbone interact. energy: 0.726 local terms energy: -145.911318 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: 7.809 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: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -885.980531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.980531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.980531 (E_RNA) where: Base-Base interactions energy: -598.649 where: short stacking energy: -256.074 Base-Backbone interact. energy: -0.358 local terms energy: -286.973608 where: bonds (distance) C4'-P energy: -59.117 bonds (distance) P-C4' energy: -54.725 flat angles C4'-P-C4' energy: -54.970 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -78.243 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: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -849.707562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.707562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.707562 (E_RNA) where: Base-Base interactions energy: -593.752 where: short stacking energy: -257.872 Base-Backbone interact. energy: -0.509 local terms energy: -255.446928 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -71.646 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: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -823.432263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.432263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.432263 (E_RNA) where: Base-Base interactions energy: -553.419 where: short stacking energy: -248.328 Base-Backbone interact. energy: -0.650 local terms energy: -269.363183 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -72.414 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: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -791.527721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.527721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.527721 (E_RNA) where: Base-Base interactions energy: -548.004 where: short stacking energy: -223.774 Base-Backbone interact. energy: -2.313 local terms energy: -241.210565 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -61.434 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: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -730.574947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.574947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.574947 (E_RNA) where: Base-Base interactions energy: -506.907 where: short stacking energy: -230.233 Base-Backbone interact. energy: -0.910 local terms energy: -222.758034 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -60.757 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: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -654.611524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.611524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.611524 (E_RNA) where: Base-Base interactions energy: -440.275 where: short stacking energy: -214.701 Base-Backbone interact. energy: -0.348 local terms energy: -213.988317 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -56.573 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: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -586.783645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.783645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.783645 (E_RNA) where: Base-Base interactions energy: -384.621 where: short stacking energy: -167.420 Base-Backbone interact. energy: 0.505 local terms energy: -202.667667 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -32.172 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: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -481.623113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.623113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.623113 (E_RNA) where: Base-Base interactions energy: -299.553 where: short stacking energy: -139.377 Base-Backbone interact. energy: -0.311 local terms energy: -181.759784 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -421.419600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.419600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.419600 (E_RNA) where: Base-Base interactions energy: -259.443 where: short stacking energy: -139.054 Base-Backbone interact. energy: 0.330 local terms energy: -162.306326 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -25.862 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: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -240.411856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.411856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.411856 (E_RNA) where: Base-Base interactions energy: -105.703 where: short stacking energy: -77.540 Base-Backbone interact. energy: 0.787 local terms energy: -135.495353 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: 0.260 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: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -881.437948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.437948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.437948 (E_RNA) where: Base-Base interactions energy: -610.412 where: short stacking energy: -271.140 Base-Backbone interact. energy: -0.930 local terms energy: -270.095613 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -82.826 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: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -821.245677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.245677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.245677 (E_RNA) where: Base-Base interactions energy: -571.536 where: short stacking energy: -244.040 Base-Backbone interact. energy: -0.206 local terms energy: -249.503565 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -67.103 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: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -799.989985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.989985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.989985 (E_RNA) where: Base-Base interactions energy: -566.047 where: short stacking energy: -248.679 Base-Backbone interact. energy: -0.514 local terms energy: -233.429323 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -70.465 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: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -785.410429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.410429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.410429 (E_RNA) where: Base-Base interactions energy: -544.475 where: short stacking energy: -231.873 Base-Backbone interact. energy: -0.565 local terms energy: -240.370342 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -67.636 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: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -725.689622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.689622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.689622 (E_RNA) where: Base-Base interactions energy: -512.727 where: short stacking energy: -220.741 Base-Backbone interact. energy: -1.533 local terms energy: -211.429354 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -52.186 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: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -651.899377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.899377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.899377 (E_RNA) where: Base-Base interactions energy: -421.912 where: short stacking energy: -202.349 Base-Backbone interact. energy: 0.804 local terms energy: -230.791901 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -52.730 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: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -567.913982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.913982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.913982 (E_RNA) where: Base-Base interactions energy: -374.897 where: short stacking energy: -164.347 Base-Backbone interact. energy: -2.616 local terms energy: -190.400904 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -37.740 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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -463.534108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.534108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.534108 (E_RNA) where: Base-Base interactions energy: -282.713 where: short stacking energy: -127.008 Base-Backbone interact. energy: -0.520 local terms energy: -180.300780 where: bonds (distance) C4'-P energy: -40.530 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -34.713 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: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -409.275930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.275930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.275930 (E_RNA) where: Base-Base interactions energy: -247.093 where: short stacking energy: -117.919 Base-Backbone interact. energy: 0.268 local terms energy: -162.450894 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -20.098 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: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -217.359724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.359724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.359724 (E_RNA) where: Base-Base interactions energy: -82.123 where: short stacking energy: -57.050 Base-Backbone interact. energy: 0.544 local terms energy: -135.781317 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: 7.692 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: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -888.559087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.559087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.559087 (E_RNA) where: Base-Base interactions energy: -632.657 where: short stacking energy: -265.855 Base-Backbone interact. energy: -0.101 local terms energy: -255.800837 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -78.340 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: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -815.768806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.768806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.768806 (E_RNA) where: Base-Base interactions energy: -579.524 where: short stacking energy: -239.848 Base-Backbone interact. energy: -1.251 local terms energy: -234.993708 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -69.005 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: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -824.795764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.795764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.795764 (E_RNA) where: Base-Base interactions energy: -578.600 where: short stacking energy: -253.054 Base-Backbone interact. energy: -0.944 local terms energy: -245.252237 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -80.162 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: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -786.731009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.731009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.731009 (E_RNA) where: Base-Base interactions energy: -566.370 where: short stacking energy: -231.825 Base-Backbone interact. energy: -0.576 local terms energy: -219.785517 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -65.713 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: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -749.225139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.225139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.225139 (E_RNA) where: Base-Base interactions energy: -520.683 where: short stacking energy: -234.220 Base-Backbone interact. energy: 0.577 local terms energy: -229.118673 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -67.564 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: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -659.719714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.719714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.719714 (E_RNA) where: Base-Base interactions energy: -451.397 where: short stacking energy: -234.379 Base-Backbone interact. energy: -0.719 local terms energy: -207.603759 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -60.775 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: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -602.996256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.996256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.996256 (E_RNA) where: Base-Base interactions energy: -388.141 where: short stacking energy: -172.699 Base-Backbone interact. energy: -1.508 local terms energy: -213.346372 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -42.100 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: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -463.026195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.026195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.026195 (E_RNA) where: Base-Base interactions energy: -298.677 where: short stacking energy: -134.672 Base-Backbone interact. energy: -0.007 local terms energy: -164.341621 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -16.166 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: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -470.273527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.273527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.273527 (E_RNA) where: Base-Base interactions energy: -295.418 where: short stacking energy: -157.155 Base-Backbone interact. energy: 2.413 local terms energy: -177.268285 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -31.666 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: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -198.880684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.880684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.880684 (E_RNA) where: Base-Base interactions energy: -86.843 where: short stacking energy: -58.191 Base-Backbone interact. energy: 0.483 local terms energy: -112.520773 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: 5.417 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: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -876.346764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.346764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.346764 (E_RNA) where: Base-Base interactions energy: -622.661 where: short stacking energy: -251.373 Base-Backbone interact. energy: -0.370 local terms energy: -253.316333 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -72.087 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: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -837.383861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.383861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.383861 (E_RNA) where: Base-Base interactions energy: -580.811 where: short stacking energy: -244.250 Base-Backbone interact. energy: -1.495 local terms energy: -255.077357 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -70.059 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: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -801.155872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.155872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.155872 (E_RNA) where: Base-Base interactions energy: -568.283 where: short stacking energy: -227.196 Base-Backbone interact. energy: 0.900 local terms energy: -233.773348 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -59.934 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: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -802.861737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.861737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.861737 (E_RNA) where: Base-Base interactions energy: -548.298 where: short stacking energy: -248.399 Base-Backbone interact. energy: -0.701 local terms energy: -253.862147 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -74.152 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -742.175445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.175445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.175445 (E_RNA) where: Base-Base interactions energy: -533.647 where: short stacking energy: -223.349 Base-Backbone interact. energy: -0.845 local terms energy: -207.682795 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -58.823 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: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -650.394915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.394915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.394915 (E_RNA) where: Base-Base interactions energy: -434.654 where: short stacking energy: -206.063 Base-Backbone interact. energy: 0.243 local terms energy: -215.983721 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -52.426 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: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -597.914550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.914550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.914550 (E_RNA) where: Base-Base interactions energy: -407.949 where: short stacking energy: -175.042 Base-Backbone interact. energy: 3.140 local terms energy: -193.105756 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -468.623803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.623803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.623803 (E_RNA) where: Base-Base interactions energy: -286.391 where: short stacking energy: -133.367 Base-Backbone interact. energy: -0.069 local terms energy: -182.164239 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -28.403 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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -485.486322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.486322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.486322 (E_RNA) where: Base-Base interactions energy: -294.550 where: short stacking energy: -175.627 Base-Backbone interact. energy: -0.745 local terms energy: -190.191384 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -21.340 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: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -261.641684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.641684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.641684 (E_RNA) where: Base-Base interactions energy: -121.160 where: short stacking energy: -84.044 Base-Backbone interact. energy: -0.090 local terms energy: -140.391752 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -27.942 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: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -887.586539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.586539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.586539 (E_RNA) where: Base-Base interactions energy: -623.712 where: short stacking energy: -269.965 Base-Backbone interact. energy: -0.322 local terms energy: -263.552219 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -77.490 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: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -822.631425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.631425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.631425 (E_RNA) where: Base-Base interactions energy: -564.679 where: short stacking energy: -232.775 Base-Backbone interact. energy: -1.575 local terms energy: -256.377316 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -60.611 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -66.444 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: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -795.539854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.539854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.539854 (E_RNA) where: Base-Base interactions energy: -549.174 where: short stacking energy: -244.493 Base-Backbone interact. energy: -0.716 local terms energy: -245.649541 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -66.800 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: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -804.044968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.044968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.044968 (E_RNA) where: Base-Base interactions energy: -538.145 where: short stacking energy: -236.418 Base-Backbone interact. energy: -1.867 local terms energy: -264.033015 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -33.292 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: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -732.710971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.710971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.710971 (E_RNA) where: Base-Base interactions energy: -500.837 where: short stacking energy: -208.972 Base-Backbone interact. energy: -0.856 local terms energy: -231.018616 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -63.506 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: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -633.190961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.190961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.190961 (E_RNA) where: Base-Base interactions energy: -433.302 where: short stacking energy: -192.779 Base-Backbone interact. energy: -1.460 local terms energy: -198.428715 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -43.972 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: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -640.401006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.401006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.401006 (E_RNA) where: Base-Base interactions energy: -423.784 where: short stacking energy: -198.067 Base-Backbone interact. energy: -0.267 local terms energy: -216.350130 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -58.670 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: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -462.747230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.747230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.747230 (E_RNA) where: Base-Base interactions energy: -294.208 where: short stacking energy: -136.238 Base-Backbone interact. energy: -0.703 local terms energy: -167.836791 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -17.643 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -476.841098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.841098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.841098 (E_RNA) where: Base-Base interactions energy: -298.361 where: short stacking energy: -156.514 Base-Backbone interact. energy: 1.136 local terms energy: -179.615281 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -28.392 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: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -263.120260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.120260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.120260 (E_RNA) where: Base-Base interactions energy: -132.430 where: short stacking energy: -72.688 Base-Backbone interact. energy: -0.027 local terms energy: -130.662924 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -1.893 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: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -882.722140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.722140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.722140 (E_RNA) where: Base-Base interactions energy: -614.525 where: short stacking energy: -258.829 Base-Backbone interact. energy: -3.211 local terms energy: -264.986535 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -59.747 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -76.405 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: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -828.977248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.977248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.977248 (E_RNA) where: Base-Base interactions energy: -587.062 where: short stacking energy: -248.225 Base-Backbone interact. energy: -1.574 local terms energy: -240.340511 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -71.882 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: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -809.359184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.359184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.359184 (E_RNA) where: Base-Base interactions energy: -557.168 where: short stacking energy: -245.000 Base-Backbone interact. energy: -0.930 local terms energy: -251.261202 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -69.897 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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -763.202106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.202106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.202106 (E_RNA) where: Base-Base interactions energy: -530.802 where: short stacking energy: -214.282 Base-Backbone interact. energy: -0.610 local terms energy: -231.789800 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -65.654 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: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -740.928686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.928686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.928686 (E_RNA) where: Base-Base interactions energy: -501.564 where: short stacking energy: -204.697 Base-Backbone interact. energy: -2.736 local terms energy: -236.629161 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -65.828 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: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -641.802379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.802379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.802379 (E_RNA) where: Base-Base interactions energy: -421.873 where: short stacking energy: -192.206 Base-Backbone interact. energy: -2.307 local terms energy: -217.622760 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -40.166 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: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -633.073519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.073519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.073519 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -195.671 Base-Backbone interact. energy: -0.542 local terms energy: -202.405643 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -56.319 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: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -483.237629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.237629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.237629 (E_RNA) where: Base-Base interactions energy: -304.923 where: short stacking energy: -135.032 Base-Backbone interact. energy: -0.980 local terms energy: -177.334908 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -31.048 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: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -495.912492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.912492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.912492 (E_RNA) where: Base-Base interactions energy: -301.023 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.468 local terms energy: -194.421442 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -31.036 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: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -240.679201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.679201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.679201 (E_RNA) where: Base-Base interactions energy: -117.884 where: short stacking energy: -83.826 Base-Backbone interact. energy: -1.169 local terms energy: -121.626045 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -1.209 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: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -897.979049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.979049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.979049 (E_RNA) where: Base-Base interactions energy: -637.298 where: short stacking energy: -262.884 Base-Backbone interact. energy: -0.965 local terms energy: -259.715804 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -72.672 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: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -840.126344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.126344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.126344 (E_RNA) where: Base-Base interactions energy: -579.979 where: short stacking energy: -251.285 Base-Backbone interact. energy: -1.092 local terms energy: -259.055271 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -45.032 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -41.157 tors. eta vs tors. theta energy: -70.658 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: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -807.344381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.344381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.344381 (E_RNA) where: Base-Base interactions energy: -559.787 where: short stacking energy: -255.844 Base-Backbone interact. energy: -0.760 local terms energy: -246.797199 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -75.560 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: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -764.309695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.309695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.309695 (E_RNA) where: Base-Base interactions energy: -519.215 where: short stacking energy: -230.420 Base-Backbone interact. energy: -0.077 local terms energy: -245.017910 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -67.710 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: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -738.703860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.703860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.703860 (E_RNA) where: Base-Base interactions energy: -514.778 where: short stacking energy: -209.453 Base-Backbone interact. energy: -0.191 local terms energy: -223.734620 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -55.250 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: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -653.428749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.428749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.428749 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -211.783 Base-Backbone interact. energy: -1.274 local terms energy: -217.939729 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -64.835 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: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -603.119960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.119960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.119960 (E_RNA) where: Base-Base interactions energy: -406.164 where: short stacking energy: -181.234 Base-Backbone interact. energy: -1.610 local terms energy: -195.345712 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -51.434 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: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -440.251627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.251627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.251627 (E_RNA) where: Base-Base interactions energy: -273.403 where: short stacking energy: -150.537 Base-Backbone interact. energy: -2.322 local terms energy: -164.526745 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -26.884 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: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -465.155727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.155727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.155727 (E_RNA) where: Base-Base interactions energy: -281.631 where: short stacking energy: -137.934 Base-Backbone interact. energy: -0.755 local terms energy: -182.769697 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -29.583 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: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -212.985808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.985808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.985808 (E_RNA) where: Base-Base interactions energy: -67.445 where: short stacking energy: -52.797 Base-Backbone interact. energy: 1.752 local terms energy: -147.292132 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: 0.314 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: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -886.674600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.674600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.674600 (E_RNA) where: Base-Base interactions energy: -628.227 where: short stacking energy: -269.020 Base-Backbone interact. energy: -0.352 local terms energy: -258.095268 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -80.092 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: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -841.413481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.413481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.413481 (E_RNA) where: Base-Base interactions energy: -584.555 where: short stacking energy: -256.827 Base-Backbone interact. energy: -0.262 local terms energy: -256.596483 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -52.398 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -72.935 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: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -827.563680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.563680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.563680 (E_RNA) where: Base-Base interactions energy: -570.632 where: short stacking energy: -251.422 Base-Backbone interact. energy: 1.259 local terms energy: -258.190030 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -74.594 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: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -721.331887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.331887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.331887 (E_RNA) where: Base-Base interactions energy: -507.425 where: short stacking energy: -207.578 Base-Backbone interact. energy: 1.096 local terms energy: -215.002560 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -751.050727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.050727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.050727 (E_RNA) where: Base-Base interactions energy: -527.695 where: short stacking energy: -217.348 Base-Backbone interact. energy: -1.021 local terms energy: -222.333907 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -58.380 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: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -645.282832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.282832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.282832 (E_RNA) where: Base-Base interactions energy: -426.969 where: short stacking energy: -197.942 Base-Backbone interact. energy: -0.977 local terms energy: -217.336899 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -56.670 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: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -595.903174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.903174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.903174 (E_RNA) where: Base-Base interactions energy: -395.366 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.856 local terms energy: -199.681580 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -36.514 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: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -467.799021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.799021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.799021 (E_RNA) where: Base-Base interactions energy: -283.338 where: short stacking energy: -140.703 Base-Backbone interact. energy: -0.476 local terms energy: -183.984820 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -29.934 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: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -445.957670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.957670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.957670 (E_RNA) where: Base-Base interactions energy: -270.593 where: short stacking energy: -132.487 Base-Backbone interact. energy: -1.816 local terms energy: -173.548724 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -31.977 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: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -209.840220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.840220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.840220 (E_RNA) where: Base-Base interactions energy: -75.109 where: short stacking energy: -55.752 Base-Backbone interact. energy: 1.772 local terms energy: -136.503179 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: 6.099 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -875.424066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.424066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.424066 (E_RNA) where: Base-Base interactions energy: -621.901 where: short stacking energy: -249.373 Base-Backbone interact. energy: -0.633 local terms energy: -252.890262 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -74.365 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: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -833.329146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.329146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.329146 (E_RNA) where: Base-Base interactions energy: -572.023 where: short stacking energy: -234.478 Base-Backbone interact. energy: -1.349 local terms energy: -259.956940 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -75.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -806.538799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.538799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.538799 (E_RNA) where: Base-Base interactions energy: -555.130 where: short stacking energy: -242.216 Base-Backbone interact. energy: 0.270 local terms energy: -251.679038 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -39.505 tors. eta vs tors. theta energy: -72.908 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: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -773.109912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.109912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.109912 (E_RNA) where: Base-Base interactions energy: -548.078 where: short stacking energy: -229.911 Base-Backbone interact. energy: -0.833 local terms energy: -224.199207 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -60.760 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: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -762.610808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.610808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.610808 (E_RNA) where: Base-Base interactions energy: -523.642 where: short stacking energy: -221.529 Base-Backbone interact. energy: 1.041 local terms energy: -240.010292 where: bonds (distance) C4'-P energy: -50.888 bonds (distance) P-C4' energy: -50.109 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -55.333 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: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -666.716573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.716573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.716573 (E_RNA) where: Base-Base interactions energy: -432.604 where: short stacking energy: -208.384 Base-Backbone interact. energy: -0.532 local terms energy: -233.580357 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -62.613 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: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -571.968303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.968303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.968303 (E_RNA) where: Base-Base interactions energy: -390.654 where: short stacking energy: -178.036 Base-Backbone interact. energy: 1.107 local terms energy: -182.420656 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -48.234 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: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -473.766697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.766697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.766697 (E_RNA) where: Base-Base interactions energy: -291.786 where: short stacking energy: -132.386 Base-Backbone interact. energy: 0.522 local terms energy: -182.502951 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -32.704 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: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -435.528030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.528030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.528030 (E_RNA) where: Base-Base interactions energy: -274.797 where: short stacking energy: -130.177 Base-Backbone interact. energy: -2.803 local terms energy: -157.928446 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -18.115 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: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -257.457963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.457963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.457963 (E_RNA) where: Base-Base interactions energy: -126.729 where: short stacking energy: -68.310 Base-Backbone interact. energy: -1.136 local terms energy: -129.592708 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: 8.988 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: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -886.925102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.925102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.925102 (E_RNA) where: Base-Base interactions energy: -630.187 where: short stacking energy: -278.183 Base-Backbone interact. energy: -0.759 local terms energy: -255.979646 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -77.261 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: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -853.573410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.573410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.573410 (E_RNA) where: Base-Base interactions energy: -601.459 where: short stacking energy: -260.578 Base-Backbone interact. energy: -0.303 local terms energy: -251.811016 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -73.446 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: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -817.559931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.559931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.559931 (E_RNA) where: Base-Base interactions energy: -558.280 where: short stacking energy: -247.499 Base-Backbone interact. energy: -0.688 local terms energy: -258.592033 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -74.771 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: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -776.643980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.643980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.643980 (E_RNA) where: Base-Base interactions energy: -542.802 where: short stacking energy: -238.024 Base-Backbone interact. energy: 1.760 local terms energy: -235.602082 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -63.838 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: 268 Temperature: 1.100000 Total energy: -746.595054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.595054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.595054 (E_RNA) where: Base-Base interactions energy: -495.714 where: short stacking energy: -206.030 Base-Backbone interact. energy: -1.910 local terms energy: -248.971098 where: bonds (distance) C4'-P energy: -52.874 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -60.386 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: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -642.937520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.937520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.937520 (E_RNA) where: Base-Base interactions energy: -424.213 where: short stacking energy: -186.196 Base-Backbone interact. energy: -0.085 local terms energy: -218.638708 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -52.269 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: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -592.441756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.441756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.441756 (E_RNA) where: Base-Base interactions energy: -400.146 where: short stacking energy: -186.812 Base-Backbone interact. energy: -0.921 local terms energy: -191.374966 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -44.392 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: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -502.224848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.224848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.224848 (E_RNA) where: Base-Base interactions energy: -313.132 where: short stacking energy: -132.250 Base-Backbone interact. energy: -0.203 local terms energy: -188.889737 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -23.863 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -469.326610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.326610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.326610 (E_RNA) where: Base-Base interactions energy: -304.076 where: short stacking energy: -152.220 Base-Backbone interact. energy: 1.954 local terms energy: -167.204117 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -22.076 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: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -217.046440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.046440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.046440 (E_RNA) where: Base-Base interactions energy: -100.236 where: short stacking energy: -65.128 Base-Backbone interact. energy: 0.426 local terms energy: -117.235945 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -13.274 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -869.232122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.232122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.232122 (E_RNA) where: Base-Base interactions energy: -601.824 where: short stacking energy: -262.448 Base-Backbone interact. energy: 0.593 local terms energy: -268.000714 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -77.644 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: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -844.715950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.715950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.715950 (E_RNA) where: Base-Base interactions energy: -584.565 where: short stacking energy: -258.408 Base-Backbone interact. energy: -1.275 local terms energy: -258.876286 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -33.294 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: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -815.798062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.798062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.798062 (E_RNA) where: Base-Base interactions energy: -552.809 where: short stacking energy: -237.058 Base-Backbone interact. energy: 5.252 local terms energy: -268.241481 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -71.635 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: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -770.807786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.807786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.807786 (E_RNA) where: Base-Base interactions energy: -534.227 where: short stacking energy: -224.045 Base-Backbone interact. energy: -0.741 local terms energy: -235.840498 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -56.136 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: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -741.641095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.641095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.641095 (E_RNA) where: Base-Base interactions energy: -499.924 where: short stacking energy: -215.986 Base-Backbone interact. energy: -1.248 local terms energy: -240.468341 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -61.987 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: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -649.579722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.579722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.579722 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -202.798 Base-Backbone interact. energy: -2.095 local terms energy: -212.579260 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -53.447 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: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -576.104756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.104756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.104756 (E_RNA) where: Base-Base interactions energy: -394.586 where: short stacking energy: -174.545 Base-Backbone interact. energy: -0.245 local terms energy: -181.273452 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -39.373 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: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -477.667231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.667231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.667231 (E_RNA) where: Base-Base interactions energy: -290.133 where: short stacking energy: -120.710 Base-Backbone interact. energy: -0.656 local terms energy: -186.878208 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -28.117 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: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -479.395686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.395686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.395686 (E_RNA) where: Base-Base interactions energy: -302.980 where: short stacking energy: -145.562 Base-Backbone interact. energy: -0.528 local terms energy: -175.887632 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -25.888 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: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -236.745613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.745613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.745613 (E_RNA) where: Base-Base interactions energy: -98.936 where: short stacking energy: -62.199 Base-Backbone interact. energy: -0.078 local terms energy: -137.731795 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: 4.880 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: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -884.227160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.227160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.227160 (E_RNA) where: Base-Base interactions energy: -624.602 where: short stacking energy: -272.929 Base-Backbone interact. energy: -0.630 local terms energy: -258.994986 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -81.196 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: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -841.910144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.910144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.910144 (E_RNA) where: Base-Base interactions energy: -586.792 where: short stacking energy: -247.086 Base-Backbone interact. energy: -3.161 local terms energy: -251.957026 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -69.233 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: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -812.830788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.830788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.830788 (E_RNA) where: Base-Base interactions energy: -562.624 where: short stacking energy: -250.720 Base-Backbone interact. energy: -0.681 local terms energy: -249.525556 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -77.296 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: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -790.574828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.574828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.574828 (E_RNA) where: Base-Base interactions energy: -557.491 where: short stacking energy: -235.250 Base-Backbone interact. energy: -0.914 local terms energy: -232.168976 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -63.450 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: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -733.199540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.199540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.199540 (E_RNA) where: Base-Base interactions energy: -507.938 where: short stacking energy: -220.200 Base-Backbone interact. energy: -0.656 local terms energy: -224.605150 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -57.831 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: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -664.519019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.519019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.519019 (E_RNA) where: Base-Base interactions energy: -444.723 where: short stacking energy: -194.639 Base-Backbone interact. energy: -0.883 local terms energy: -218.913233 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -58.732 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -579.838085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.838085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.838085 (E_RNA) where: Base-Base interactions energy: -391.640 where: short stacking energy: -172.455 Base-Backbone interact. energy: 5.301 local terms energy: -193.499952 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -34.617 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: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -474.195508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.195508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.195508 (E_RNA) where: Base-Base interactions energy: -299.978 where: short stacking energy: -140.947 Base-Backbone interact. energy: 2.196 local terms energy: -176.412756 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -23.639 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: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -492.525212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.525212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.525212 (E_RNA) where: Base-Base interactions energy: -335.173 where: short stacking energy: -154.228 Base-Backbone interact. energy: 0.567 local terms energy: -157.919545 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -31.869 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: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -227.636750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.636750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.636750 (E_RNA) where: Base-Base interactions energy: -81.882 where: short stacking energy: -71.141 Base-Backbone interact. energy: -1.177 local terms energy: -144.577845 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: 0.249 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: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -876.131843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.131843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.131843 (E_RNA) where: Base-Base interactions energy: -611.883 where: short stacking energy: -250.587 Base-Backbone interact. energy: -2.190 local terms energy: -262.058623 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -75.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -844.861996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.861996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.861996 (E_RNA) where: Base-Base interactions energy: -581.402 where: short stacking energy: -244.027 Base-Backbone interact. energy: 0.394 local terms energy: -263.853078 where: bonds (distance) C4'-P energy: -54.707 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -47.683 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -76.710 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: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -804.721038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.721038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.721038 (E_RNA) where: Base-Base interactions energy: -557.944 where: short stacking energy: -246.576 Base-Backbone interact. energy: 1.152 local terms energy: -247.929225 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -63.057 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -65.723 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: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -767.458758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.458758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.458758 (E_RNA) where: Base-Base interactions energy: -514.196 where: short stacking energy: -231.958 Base-Backbone interact. energy: -2.359 local terms energy: -250.904375 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -68.475 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: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -782.885095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.885095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.885095 (E_RNA) where: Base-Base interactions energy: -544.017 where: short stacking energy: -229.659 Base-Backbone interact. energy: -0.714 local terms energy: -238.154259 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -67.564 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: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -672.911018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.911018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.911018 (E_RNA) where: Base-Base interactions energy: -429.187 where: short stacking energy: -215.189 Base-Backbone interact. energy: -0.609 local terms energy: -243.114269 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -59.728 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: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -582.511511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.511511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.511511 (E_RNA) where: Base-Base interactions energy: -375.515 where: short stacking energy: -187.246 Base-Backbone interact. energy: -1.148 local terms energy: -205.849365 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -51.119 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: 271 Temperature: 1.250000 Total energy: -537.678881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.678881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.678881 (E_RNA) where: Base-Base interactions energy: -352.256 where: short stacking energy: -162.764 Base-Backbone interact. energy: 0.214 local terms energy: -185.636854 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -34.401 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: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -452.899310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.899310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.899310 (E_RNA) where: Base-Base interactions energy: -276.893 where: short stacking energy: -124.407 Base-Backbone interact. energy: -1.218 local terms energy: -174.788327 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -18.047 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: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -202.919401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.919401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.919401 (E_RNA) where: Base-Base interactions energy: -70.227 where: short stacking energy: -40.506 Base-Backbone interact. energy: 3.238 local terms energy: -135.930536 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -29.343 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: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -869.176694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.176694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.176694 (E_RNA) where: Base-Base interactions energy: -593.599 where: short stacking energy: -253.300 Base-Backbone interact. energy: -1.439 local terms energy: -274.139060 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -55.275 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -76.164 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: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -854.472048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.472048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.472048 (E_RNA) where: Base-Base interactions energy: -585.180 where: short stacking energy: -248.572 Base-Backbone interact. energy: -1.252 local terms energy: -268.040856 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -75.416 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: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -811.286706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.286706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.286706 (E_RNA) where: Base-Base interactions energy: -565.943 where: short stacking energy: -249.235 Base-Backbone interact. energy: -1.516 local terms energy: -243.828472 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -73.855 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: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -758.888828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.888828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.888828 (E_RNA) where: Base-Base interactions energy: -518.237 where: short stacking energy: -239.533 Base-Backbone interact. energy: -0.979 local terms energy: -239.672846 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -68.811 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: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -761.189651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.189651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.189651 (E_RNA) where: Base-Base interactions energy: -534.062 where: short stacking energy: -215.113 Base-Backbone interact. energy: -1.173 local terms energy: -225.954969 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -65.431 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: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -658.343900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.343900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.343900 (E_RNA) where: Base-Base interactions energy: -439.940 where: short stacking energy: -210.120 Base-Backbone interact. energy: -0.201 local terms energy: -218.202930 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -35.848 flat angles C4'-P-C4' energy: -49.519 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -55.210 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: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -574.402147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.402147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.402147 (E_RNA) where: Base-Base interactions energy: -378.865 where: short stacking energy: -170.039 Base-Backbone interact. energy: 2.352 local terms energy: -197.889322 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -46.613 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -45.687 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: 272 Temperature: 1.250000 Total energy: -513.128496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.128496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.128496 (E_RNA) where: Base-Base interactions energy: -333.105 where: short stacking energy: -138.834 Base-Backbone interact. energy: -1.675 local terms energy: -178.348748 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -29.904 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: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -458.598141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.598141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.598141 (E_RNA) where: Base-Base interactions energy: -273.255 where: short stacking energy: -117.386 Base-Backbone interact. energy: 0.468 local terms energy: -185.811208 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -31.636 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: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -203.546764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.546764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.546764 (E_RNA) where: Base-Base interactions energy: -62.886 where: short stacking energy: -45.591 Base-Backbone interact. energy: 0.524 local terms energy: -141.185483 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: 14.831 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: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -871.759732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.759732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.759732 (E_RNA) where: Base-Base interactions energy: -614.662 where: short stacking energy: -256.043 Base-Backbone interact. energy: 0.808 local terms energy: -257.905258 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -75.058 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: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -865.112360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.112360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.112360 (E_RNA) where: Base-Base interactions energy: -605.422 where: short stacking energy: -266.403 Base-Backbone interact. energy: -0.299 local terms energy: -259.391428 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -63.051 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -74.585 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: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -819.548182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.548182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.548182 (E_RNA) where: Base-Base interactions energy: -559.636 where: short stacking energy: -235.145 Base-Backbone interact. energy: -0.469 local terms energy: -259.443558 where: bonds (distance) C4'-P energy: -50.196 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -71.506 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: 273 Temperature: 1.050000 Total energy: -785.351580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.351580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.351580 (E_RNA) where: Base-Base interactions energy: -548.398 where: short stacking energy: -229.125 Base-Backbone interact. energy: -1.091 local terms energy: -235.862709 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -69.330 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: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -740.758192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.758192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.758192 (E_RNA) where: Base-Base interactions energy: -497.093 where: short stacking energy: -221.553 Base-Backbone interact. energy: -1.649 local terms energy: -242.015617 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -61.899 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: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -600.323614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.323614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.323614 (E_RNA) where: Base-Base interactions energy: -383.790 where: short stacking energy: -172.997 Base-Backbone interact. energy: 1.493 local terms energy: -218.025878 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -40.292 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: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -632.283422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.283422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.283422 (E_RNA) where: Base-Base interactions energy: -422.767 where: short stacking energy: -198.498 Base-Backbone interact. energy: -0.700 local terms energy: -208.816636 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -55.488 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: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -530.510860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.510860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.510860 (E_RNA) where: Base-Base interactions energy: -341.001 where: short stacking energy: -145.113 Base-Backbone interact. energy: -1.150 local terms energy: -188.359295 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -38.106 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: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -426.807081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.807081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.807081 (E_RNA) where: Base-Base interactions energy: -267.537 where: short stacking energy: -100.347 Base-Backbone interact. energy: -1.288 local terms energy: -157.981909 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -16.856 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: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -224.942267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.942267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.942267 (E_RNA) where: Base-Base interactions energy: -87.336 where: short stacking energy: -81.298 Base-Backbone interact. energy: -0.963 local terms energy: -136.642843 where: bonds (distance) C4'-P energy: -36.205 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -1.981 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: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -888.494286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.494286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.494286 (E_RNA) where: Base-Base interactions energy: -608.818 where: short stacking energy: -258.190 Base-Backbone interact. energy: -1.294 local terms energy: -278.382169 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -49.597 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -45.362 tors. eta vs tors. theta energy: -77.005 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: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -845.190793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.190793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.190793 (E_RNA) where: Base-Base interactions energy: -605.853 where: short stacking energy: -239.554 Base-Backbone interact. energy: -0.103 local terms energy: -239.234994 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -65.501 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: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -815.982528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.982528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.982528 (E_RNA) where: Base-Base interactions energy: -565.056 where: short stacking energy: -221.471 Base-Backbone interact. energy: -1.276 local terms energy: -249.650881 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -67.559 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: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -800.989510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.989510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.989510 (E_RNA) where: Base-Base interactions energy: -554.557 where: short stacking energy: -242.550 Base-Backbone interact. energy: -0.720 local terms energy: -245.712632 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -64.602 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: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -756.574143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.574143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.574143 (E_RNA) where: Base-Base interactions energy: -512.441 where: short stacking energy: -229.886 Base-Backbone interact. energy: 1.572 local terms energy: -245.705159 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -67.923 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: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -595.584359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.584359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.584359 (E_RNA) where: Base-Base interactions energy: -393.996 where: short stacking energy: -183.992 Base-Backbone interact. energy: -1.139 local terms energy: -200.448710 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -43.786 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: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -567.413681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.413681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.413681 (E_RNA) where: Base-Base interactions energy: -363.912 where: short stacking energy: -163.391 Base-Backbone interact. energy: 0.554 local terms energy: -204.055912 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -38.494 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: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -566.221609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.221609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.221609 (E_RNA) where: Base-Base interactions energy: -377.690 where: short stacking energy: -164.375 Base-Backbone interact. energy: -1.011 local terms energy: -187.520643 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -34.281 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: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -443.115357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.115357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.115357 (E_RNA) where: Base-Base interactions energy: -291.347 where: short stacking energy: -132.479 Base-Backbone interact. energy: 2.141 local terms energy: -153.908436 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.000 (S_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: 274 Temperature: 1.350000 Total energy: -210.677950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.677950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.677950 (E_RNA) where: Base-Base interactions energy: -75.738 where: short stacking energy: -53.407 Base-Backbone interact. energy: -0.750 local terms energy: -134.189659 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: 4.305 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: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -897.307365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.307365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.307365 (E_RNA) where: Base-Base interactions energy: -628.792 where: short stacking energy: -275.723 Base-Backbone interact. energy: -1.722 local terms energy: -266.792508 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -81.063 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: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -854.507598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.507598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.507598 (E_RNA) where: Base-Base interactions energy: -593.495 where: short stacking energy: -249.859 Base-Backbone interact. energy: -0.930 local terms energy: -260.082604 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -59.711 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -69.836 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: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -813.019437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.019437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.019437 (E_RNA) where: Base-Base interactions energy: -562.109 where: short stacking energy: -229.777 Base-Backbone interact. energy: -2.053 local terms energy: -248.857230 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -34.955 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: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -778.206673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.206673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.206673 (E_RNA) where: Base-Base interactions energy: -547.761 where: short stacking energy: -238.311 Base-Backbone interact. energy: 0.087 local terms energy: -230.533151 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -64.124 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: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -727.471708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.471708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.471708 (E_RNA) where: Base-Base interactions energy: -483.014 where: short stacking energy: -225.928 Base-Backbone interact. energy: -1.186 local terms energy: -243.271498 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -41.392 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: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -614.588682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.588682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.588682 (E_RNA) where: Base-Base interactions energy: -408.158 where: short stacking energy: -188.977 Base-Backbone interact. energy: -1.483 local terms energy: -204.947301 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.072 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: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -636.932353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.932353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.932353 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -190.989 Base-Backbone interact. energy: -1.264 local terms energy: -229.117869 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -51.017 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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -563.750299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.750299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.750299 (E_RNA) where: Base-Base interactions energy: -375.668 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.725 local terms energy: -187.356671 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -35.418 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: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -453.749079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.749079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.749079 (E_RNA) where: Base-Base interactions energy: -297.375 where: short stacking energy: -144.581 Base-Backbone interact. energy: 3.403 local terms energy: -159.777470 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -27.444 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: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -210.053035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.053035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.053035 (E_RNA) where: Base-Base interactions energy: -66.257 where: short stacking energy: -60.207 Base-Backbone interact. energy: -0.235 local terms energy: -143.561284 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -5.845 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: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -889.190218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.190218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.190218 (E_RNA) where: Base-Base interactions energy: -623.268 where: short stacking energy: -247.245 Base-Backbone interact. energy: -0.776 local terms energy: -265.146625 where: bonds (distance) C4'-P energy: -56.354 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -78.386 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: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -856.681571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.681571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.681571 (E_RNA) where: Base-Base interactions energy: -596.064 where: short stacking energy: -245.553 Base-Backbone interact. energy: -0.801 local terms energy: -259.817195 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -73.797 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: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -798.121688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.121688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.121688 (E_RNA) where: Base-Base interactions energy: -551.861 where: short stacking energy: -242.566 Base-Backbone interact. energy: -1.826 local terms energy: -244.434848 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -69.335 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: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -779.344064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.344064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.344064 (E_RNA) where: Base-Base interactions energy: -545.885 where: short stacking energy: -243.062 Base-Backbone interact. energy: -0.018 local terms energy: -233.441828 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -61.501 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: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -680.566749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.566749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.566749 (E_RNA) where: Base-Base interactions energy: -449.240 where: short stacking energy: -206.465 Base-Backbone interact. energy: -1.337 local terms energy: -229.990066 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -52.917 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: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -686.191041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.191041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.191041 (E_RNA) where: Base-Base interactions energy: -483.159 where: short stacking energy: -207.194 Base-Backbone interact. energy: -0.550 local terms energy: -202.482505 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -56.152 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: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -632.593862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.593862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.593862 (E_RNA) where: Base-Base interactions energy: -417.047 where: short stacking energy: -202.708 Base-Backbone interact. energy: -0.666 local terms energy: -214.881324 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -54.993 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: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -544.542105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.542105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.542105 (E_RNA) where: Base-Base interactions energy: -362.571 where: short stacking energy: -156.115 Base-Backbone interact. energy: -2.146 local terms energy: -179.825950 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -31.834 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: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -435.002784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.002784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.002784 (E_RNA) where: Base-Base interactions energy: -273.306 where: short stacking energy: -136.513 Base-Backbone interact. energy: -2.654 local terms energy: -159.042806 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -17.989 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: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -233.282007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.282007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.282007 (E_RNA) where: Base-Base interactions energy: -87.686 where: short stacking energy: -67.682 Base-Backbone interact. energy: 0.167 local terms energy: -145.762930 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -2.648 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: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -876.034336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.034336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.034336 (E_RNA) where: Base-Base interactions energy: -607.928 where: short stacking energy: -265.915 Base-Backbone interact. energy: 0.111 local terms energy: -268.216956 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -80.093 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: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -861.558608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.558608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.558608 (E_RNA) where: Base-Base interactions energy: -591.139 where: short stacking energy: -248.252 Base-Backbone interact. energy: -0.913 local terms energy: -269.506272 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -61.626 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -74.467 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: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -793.262165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.262165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.262165 (E_RNA) where: Base-Base interactions energy: -543.359 where: short stacking energy: -220.767 Base-Backbone interact. energy: 0.512 local terms energy: -250.415262 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -66.966 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: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -803.141586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.141586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.141586 (E_RNA) where: Base-Base interactions energy: -568.154 where: short stacking energy: -233.960 Base-Backbone interact. energy: -0.671 local terms energy: -234.316659 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -70.941 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: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -682.303455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.303455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.303455 (E_RNA) where: Base-Base interactions energy: -456.858 where: short stacking energy: -199.945 Base-Backbone interact. energy: -0.536 local terms energy: -224.909772 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -53.618 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: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -719.733426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.733426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.733426 (E_RNA) where: Base-Base interactions energy: -490.982 where: short stacking energy: -232.122 Base-Backbone interact. energy: -0.913 local terms energy: -227.838124 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -67.363 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: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -649.407719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.407719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.407719 (E_RNA) where: Base-Base interactions energy: -430.500 where: short stacking energy: -194.472 Base-Backbone interact. energy: -0.455 local terms energy: -218.452354 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -60.142 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: 277 Temperature: 1.250000 Total energy: -547.069105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.069105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.069105 (E_RNA) where: Base-Base interactions energy: -358.881 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.891 local terms energy: -187.297332 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -47.996 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: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -450.701708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.701708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.701708 (E_RNA) where: Base-Base interactions energy: -286.298 where: short stacking energy: -133.420 Base-Backbone interact. energy: -0.740 local terms energy: -163.663616 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -45.939 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -24.728 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: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -209.985643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.985643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.985643 (E_RNA) where: Base-Base interactions energy: -85.683 where: short stacking energy: -72.286 Base-Backbone interact. energy: 5.041 local terms energy: -129.343067 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -36.998 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: 2.640 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: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -861.238322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.238322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.238322 (E_RNA) where: Base-Base interactions energy: -596.377 where: short stacking energy: -242.319 Base-Backbone interact. energy: 0.088 local terms energy: -264.949635 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -69.867 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: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -873.135492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.135492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.135492 (E_RNA) where: Base-Base interactions energy: -612.761 where: short stacking energy: -254.906 Base-Backbone interact. energy: -0.510 local terms energy: -259.865072 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -74.172 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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -820.643013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.643013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.643013 (E_RNA) where: Base-Base interactions energy: -583.157 where: short stacking energy: -238.276 Base-Backbone interact. energy: 0.463 local terms energy: -237.949774 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -63.438 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: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -768.557885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.557885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.557885 (E_RNA) where: Base-Base interactions energy: -535.353 where: short stacking energy: -236.732 Base-Backbone interact. energy: -0.484 local terms energy: -232.721366 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -68.560 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: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -734.441548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.441548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.441548 (E_RNA) where: Base-Base interactions energy: -500.128 where: short stacking energy: -211.952 Base-Backbone interact. energy: -1.526 local terms energy: -232.787266 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -31.188 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: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -643.409779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.409779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.409779 (E_RNA) where: Base-Base interactions energy: -434.191 where: short stacking energy: -187.426 Base-Backbone interact. energy: -1.225 local terms energy: -207.993930 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -25.120 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: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -642.023489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.023489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.023489 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -210.175 Base-Backbone interact. energy: -0.689 local terms energy: -205.820070 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -53.947 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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -550.880209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.880209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.880209 (E_RNA) where: Base-Base interactions energy: -348.029 where: short stacking energy: -178.414 Base-Backbone interact. energy: 0.142 local terms energy: -202.993398 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -42.084 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: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -458.806153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.806153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.806153 (E_RNA) where: Base-Base interactions energy: -297.440 where: short stacking energy: -154.517 Base-Backbone interact. energy: 0.821 local terms energy: -162.187629 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -32.419 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: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -224.503256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.503256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.503256 (E_RNA) where: Base-Base interactions energy: -88.829 where: short stacking energy: -73.484 Base-Backbone interact. energy: 0.047 local terms energy: -135.720980 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: 3.597 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: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -867.232519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.232519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.232519 (E_RNA) where: Base-Base interactions energy: -610.162 where: short stacking energy: -257.068 Base-Backbone interact. energy: -0.369 local terms energy: -256.701269 where: bonds (distance) C4'-P energy: -49.793 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -77.148 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: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -883.579458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.579458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.579458 (E_RNA) where: Base-Base interactions energy: -617.719 where: short stacking energy: -263.055 Base-Backbone interact. energy: -1.539 local terms energy: -264.321795 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -77.850 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: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -800.201586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.201586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.201586 (E_RNA) where: Base-Base interactions energy: -560.254 where: short stacking energy: -229.161 Base-Backbone interact. energy: -0.968 local terms energy: -238.979652 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -69.263 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: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -770.452052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.452052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.452052 (E_RNA) where: Base-Base interactions energy: -524.626 where: short stacking energy: -229.513 Base-Backbone interact. energy: 0.095 local terms energy: -245.921119 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -65.460 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: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -730.421754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.421754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.421754 (E_RNA) where: Base-Base interactions energy: -493.087 where: short stacking energy: -202.804 Base-Backbone interact. energy: -0.106 local terms energy: -237.229192 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -60.401 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: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -637.756045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.756045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.756045 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -175.907 Base-Backbone interact. energy: -1.264 local terms energy: -216.757260 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -46.128 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: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -626.447119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.447119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.447119 (E_RNA) where: Base-Base interactions energy: -410.153 where: short stacking energy: -195.641 Base-Backbone interact. energy: -0.782 local terms energy: -215.511812 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -57.626 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: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -521.983356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.983356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.983356 (E_RNA) where: Base-Base interactions energy: -333.661 where: short stacking energy: -148.147 Base-Backbone interact. energy: -0.962 local terms energy: -187.360525 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -39.573 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: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -483.413280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.413280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.413280 (E_RNA) where: Base-Base interactions energy: -312.021 where: short stacking energy: -142.528 Base-Backbone interact. energy: -1.425 local terms energy: -169.967513 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -22.407 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: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -217.219578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.219578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.219578 (E_RNA) where: Base-Base interactions energy: -76.269 where: short stacking energy: -68.219 Base-Backbone interact. energy: -1.010 local terms energy: -139.941079 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: 3.923 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: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -895.238776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.238776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.238776 (E_RNA) where: Base-Base interactions energy: -631.832 where: short stacking energy: -252.629 Base-Backbone interact. energy: -0.411 local terms energy: -262.995653 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -72.150 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: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -861.156242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.156242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.156242 (E_RNA) where: Base-Base interactions energy: -594.575 where: short stacking energy: -250.474 Base-Backbone interact. energy: -1.982 local terms energy: -264.599370 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -75.419 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: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -780.936070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.936070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.936070 (E_RNA) where: Base-Base interactions energy: -534.673 where: short stacking energy: -242.229 Base-Backbone interact. energy: -1.551 local terms energy: -244.711701 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -63.162 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: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -802.081934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.081934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.081934 (E_RNA) where: Base-Base interactions energy: -543.963 where: short stacking energy: -241.924 Base-Backbone interact. energy: -1.100 local terms energy: -257.019120 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -66.412 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: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -723.164860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.164860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.164860 (E_RNA) where: Base-Base interactions energy: -488.551 where: short stacking energy: -226.201 Base-Backbone interact. energy: -1.030 local terms energy: -233.584092 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -61.791 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: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -654.749220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.749220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.749220 (E_RNA) where: Base-Base interactions energy: -440.629 where: short stacking energy: -189.006 Base-Backbone interact. energy: -1.220 local terms energy: -212.899577 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -53.679 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: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -640.814828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.814828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.814828 (E_RNA) where: Base-Base interactions energy: -424.354 where: short stacking energy: -206.482 Base-Backbone interact. energy: -0.594 local terms energy: -215.866640 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -56.536 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: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -554.219552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.219552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.219552 (E_RNA) where: Base-Base interactions energy: -362.390 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.736 local terms energy: -191.092818 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -34.600 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: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -471.295432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.295432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.295432 (E_RNA) where: Base-Base interactions energy: -295.670 where: short stacking energy: -128.622 Base-Backbone interact. energy: -1.196 local terms energy: -174.429390 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.000 (S_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: 280 Temperature: 1.350000 Total energy: -208.952044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.952044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.952044 (E_RNA) where: Base-Base interactions energy: -70.508 where: short stacking energy: -62.070 Base-Backbone interact. energy: 1.784 local terms energy: -140.228364 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -7.314 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: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -881.362134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.362134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.362134 (E_RNA) where: Base-Base interactions energy: -616.718 where: short stacking energy: -272.401 Base-Backbone interact. energy: -1.457 local terms energy: -263.187226 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -51.667 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -78.272 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: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -846.352076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.352076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.352076 (E_RNA) where: Base-Base interactions energy: -603.420 where: short stacking energy: -247.315 Base-Backbone interact. energy: -0.607 local terms energy: -242.325133 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -71.158 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: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -773.781952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.781952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.781952 (E_RNA) where: Base-Base interactions energy: -525.541 where: short stacking energy: -232.261 Base-Backbone interact. energy: -1.099 local terms energy: -247.142226 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -61.727 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: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -791.562558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.562558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.562558 (E_RNA) where: Base-Base interactions energy: -549.409 where: short stacking energy: -229.792 Base-Backbone interact. energy: -1.097 local terms energy: -241.056338 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -62.902 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: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -718.462635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.462635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.462635 (E_RNA) where: Base-Base interactions energy: -493.759 where: short stacking energy: -209.815 Base-Backbone interact. energy: 0.315 local terms energy: -225.019316 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -33.411 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: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -649.594832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.594832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.594832 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -207.055 Base-Backbone interact. energy: -0.928 local terms energy: -212.135262 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -55.206 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: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -642.221828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.221828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.221828 (E_RNA) where: Base-Base interactions energy: -431.296 where: short stacking energy: -196.957 Base-Backbone interact. energy: -0.390 local terms energy: -210.535292 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -38.572 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -52.672 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: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -607.211944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.211944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.211944 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -201.771 Base-Backbone interact. energy: -0.464 local terms energy: -213.354605 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -53.664 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: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -396.767533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.767533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.767533 (E_RNA) where: Base-Base interactions energy: -234.794 where: short stacking energy: -118.665 Base-Backbone interact. energy: -1.150 local terms energy: -160.823439 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -21.818 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: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -218.694682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.694682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.694682 (E_RNA) where: Base-Base interactions energy: -75.738 where: short stacking energy: -47.166 Base-Backbone interact. energy: 0.552 local terms energy: -143.508736 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: 3.637 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: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -869.109522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.109522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.109522 (E_RNA) where: Base-Base interactions energy: -614.782 where: short stacking energy: -252.668 Base-Backbone interact. energy: -0.877 local terms energy: -253.450186 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -81.680 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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -855.913196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.913196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.913196 (E_RNA) where: Base-Base interactions energy: -593.639 where: short stacking energy: -234.447 Base-Backbone interact. energy: 0.542 local terms energy: -262.816388 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -42.492 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: 282 Temperature: 1.000000 Total energy: -811.307108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.307108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.307108 (E_RNA) where: Base-Base interactions energy: -558.819 where: short stacking energy: -244.315 Base-Backbone interact. energy: -0.288 local terms energy: -252.199524 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -49.491 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -72.488 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -742.591148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.591148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.591148 (E_RNA) where: Base-Base interactions energy: -517.968 where: short stacking energy: -222.413 Base-Backbone interact. energy: -3.977 local terms energy: -220.646876 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -54.349 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: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -713.638660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.638660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.638660 (E_RNA) where: Base-Base interactions energy: -491.749 where: short stacking energy: -208.786 Base-Backbone interact. energy: -1.099 local terms energy: -220.790141 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -61.897 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: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -657.165223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.165223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.165223 (E_RNA) where: Base-Base interactions energy: -442.853 where: short stacking energy: -212.131 Base-Backbone interact. energy: -0.428 local terms energy: -213.884194 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -55.692 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: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -624.015886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.015886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.015886 (E_RNA) where: Base-Base interactions energy: -402.663 where: short stacking energy: -191.523 Base-Backbone interact. energy: -0.407 local terms energy: -220.945811 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -52.509 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: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -566.705795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.705795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.705795 (E_RNA) where: Base-Base interactions energy: -384.235 where: short stacking energy: -152.925 Base-Backbone interact. energy: 0.467 local terms energy: -182.938142 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -41.263 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: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -414.266544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.266544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.266544 (E_RNA) where: Base-Base interactions energy: -258.105 where: short stacking energy: -136.930 Base-Backbone interact. energy: 1.664 local terms energy: -157.825312 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -26.216 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: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -203.359740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.359740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.359740 (E_RNA) where: Base-Base interactions energy: -76.537 where: short stacking energy: -61.803 Base-Backbone interact. energy: -0.029 local terms energy: -126.793683 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: 5.881 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: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -873.568241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.568241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.568241 (E_RNA) where: Base-Base interactions energy: -613.461 where: short stacking energy: -259.689 Base-Backbone interact. energy: -1.384 local terms energy: -258.722634 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -59.154 flat angles P-C4'-P energy: -30.700 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: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -856.217350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.217350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.217350 (E_RNA) where: Base-Base interactions energy: -586.604 where: short stacking energy: -233.682 Base-Backbone interact. energy: -0.997 local terms energy: -268.616449 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -77.364 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: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -803.213555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.213555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.213555 (E_RNA) where: Base-Base interactions energy: -554.989 where: short stacking energy: -238.136 Base-Backbone interact. energy: 0.517 local terms energy: -248.741735 where: bonds (distance) C4'-P energy: -48.797 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -38.486 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: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -775.096773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.096773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.096773 (E_RNA) where: Base-Base interactions energy: -552.241 where: short stacking energy: -243.282 Base-Backbone interact. energy: -1.029 local terms energy: -221.826795 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -34.492 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: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -750.646749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.646749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.646749 (E_RNA) where: Base-Base interactions energy: -497.723 where: short stacking energy: -219.871 Base-Backbone interact. energy: 0.278 local terms energy: -253.201579 where: bonds (distance) C4'-P energy: -56.342 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -68.385 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: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -656.737604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.737604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.737604 (E_RNA) where: Base-Base interactions energy: -430.117 where: short stacking energy: -200.080 Base-Backbone interact. energy: -0.676 local terms energy: -225.943740 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -57.922 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: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -598.546010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.546010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.546010 (E_RNA) where: Base-Base interactions energy: -381.274 where: short stacking energy: -178.634 Base-Backbone interact. energy: -0.979 local terms energy: -216.292929 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -48.757 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: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -531.111145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.111145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.111145 (E_RNA) where: Base-Base interactions energy: -349.010 where: short stacking energy: -154.411 Base-Backbone interact. energy: 0.756 local terms energy: -182.857535 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -24.704 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: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -463.148922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.148922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.148922 (E_RNA) where: Base-Base interactions energy: -280.256 where: short stacking energy: -134.095 Base-Backbone interact. energy: -0.581 local terms energy: -182.311817 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -20.641 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: 283 Temperature: 1.350000 Total energy: -205.430992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.430992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.430992 (E_RNA) where: Base-Base interactions energy: -62.152 where: short stacking energy: -46.822 Base-Backbone interact. energy: 0.647 local terms energy: -143.926600 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: 12.362 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: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -860.190748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.190748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.190748 (E_RNA) where: Base-Base interactions energy: -605.040 where: short stacking energy: -247.451 Base-Backbone interact. energy: -1.561 local terms energy: -253.590440 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -56.012 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -68.898 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: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -868.407093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.407093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.407093 (E_RNA) where: Base-Base interactions energy: -605.159 where: short stacking energy: -253.425 Base-Backbone interact. energy: -0.751 local terms energy: -262.496618 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -74.317 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: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -811.479911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.479911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.479911 (E_RNA) where: Base-Base interactions energy: -566.085 where: short stacking energy: -241.857 Base-Backbone interact. energy: -0.850 local terms energy: -244.545254 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -75.632 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: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -765.741906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.741906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.741906 (E_RNA) where: Base-Base interactions energy: -507.647 where: short stacking energy: -222.846 Base-Backbone interact. energy: -0.959 local terms energy: -257.136107 where: bonds (distance) C4'-P energy: -57.010 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -59.304 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: 284 Temperature: 1.100000 Total energy: -752.916177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.916177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.916177 (E_RNA) where: Base-Base interactions energy: -524.597 where: short stacking energy: -230.981 Base-Backbone interact. energy: -1.582 local terms energy: -226.737116 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -65.107 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: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -662.394806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.394806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.394806 (E_RNA) where: Base-Base interactions energy: -437.266 where: short stacking energy: -219.774 Base-Backbone interact. energy: -1.920 local terms energy: -223.208463 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -54.388 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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -583.132403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.132403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.132403 (E_RNA) where: Base-Base interactions energy: -393.769 where: short stacking energy: -178.765 Base-Backbone interact. energy: -1.734 local terms energy: -187.628792 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -42.260 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: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -553.509913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.509913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.509913 (E_RNA) where: Base-Base interactions energy: -373.308 where: short stacking energy: -169.549 Base-Backbone interact. energy: 2.146 local terms energy: -182.348123 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -42.121 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: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -440.891268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.891268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.891268 (E_RNA) where: Base-Base interactions energy: -292.333 where: short stacking energy: -152.212 Base-Backbone interact. energy: -0.447 local terms energy: -148.111350 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -27.006 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: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -212.940147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.940147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.940147 (E_RNA) where: Base-Base interactions energy: -86.863 where: short stacking energy: -61.225 Base-Backbone interact. energy: -0.260 local terms energy: -125.816679 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: 5.662 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: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -873.212573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.212573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.212573 (E_RNA) where: Base-Base interactions energy: -614.350 where: short stacking energy: -254.924 Base-Backbone interact. energy: -0.431 local terms energy: -258.431468 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -35.732 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: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -859.700489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.700489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.700489 (E_RNA) where: Base-Base interactions energy: -608.714 where: short stacking energy: -245.086 Base-Backbone interact. energy: -0.163 local terms energy: -250.822718 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -74.765 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: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -804.583205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.583205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.583205 (E_RNA) where: Base-Base interactions energy: -563.506 where: short stacking energy: -247.706 Base-Backbone interact. energy: -0.638 local terms energy: -240.439687 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -76.641 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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -793.559997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.559997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.559997 (E_RNA) where: Base-Base interactions energy: -543.660 where: short stacking energy: -249.356 Base-Backbone interact. energy: -0.255 local terms energy: -249.645068 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -66.745 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: 285 Temperature: 1.100000 Total energy: -733.953835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.953835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.953835 (E_RNA) where: Base-Base interactions energy: -517.098 where: short stacking energy: -230.608 Base-Backbone interact. energy: -0.635 local terms energy: -216.220603 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -62.605 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: 285 Temperature: 1.150000 Total energy: -658.367202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.367202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.367202 (E_RNA) where: Base-Base interactions energy: -432.407 where: short stacking energy: -209.491 Base-Backbone interact. energy: 0.234 local terms energy: -226.194048 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -56.837 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -58.250 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: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -603.931262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.931262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.931262 (E_RNA) where: Base-Base interactions energy: -406.052 where: short stacking energy: -168.704 Base-Backbone interact. energy: -1.394 local terms energy: -196.485314 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -44.443 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: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -468.949983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.949983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.949983 (E_RNA) where: Base-Base interactions energy: -307.631 where: short stacking energy: -147.208 Base-Backbone interact. energy: 0.146 local terms energy: -161.464620 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -26.166 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: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -539.202500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.202500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.202500 (E_RNA) where: Base-Base interactions energy: -364.458 where: short stacking energy: -175.304 Base-Backbone interact. energy: -1.277 local terms energy: -173.466593 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -39.675 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: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -214.853758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.853758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.853758 (E_RNA) where: Base-Base interactions energy: -80.294 where: short stacking energy: -71.948 Base-Backbone interact. energy: -0.949 local terms energy: -133.610555 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: 7.087 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: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -863.712431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.712431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.712431 (E_RNA) where: Base-Base interactions energy: -609.699 where: short stacking energy: -256.837 Base-Backbone interact. energy: -1.187 local terms energy: -252.826827 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -79.711 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: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -878.926589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.926589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.926589 (E_RNA) where: Base-Base interactions energy: -618.108 where: short stacking energy: -265.331 Base-Backbone interact. energy: -2.337 local terms energy: -258.481356 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -76.718 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: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -821.931861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.931861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.931861 (E_RNA) where: Base-Base interactions energy: -576.972 where: short stacking energy: -236.412 Base-Backbone interact. energy: -0.660 local terms energy: -244.299990 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -66.197 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: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -795.395469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.395469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.395469 (E_RNA) where: Base-Base interactions energy: -546.682 where: short stacking energy: -235.293 Base-Backbone interact. energy: -1.227 local terms energy: -247.486563 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -65.801 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: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -749.312176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.312176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.312176 (E_RNA) where: Base-Base interactions energy: -513.721 where: short stacking energy: -228.687 Base-Backbone interact. energy: 2.793 local terms energy: -238.384262 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -64.925 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: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -649.913677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.913677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.913677 (E_RNA) where: Base-Base interactions energy: -438.252 where: short stacking energy: -195.176 Base-Backbone interact. energy: 1.142 local terms energy: -212.803579 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -42.796 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: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -501.008616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.008616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.008616 (E_RNA) where: Base-Base interactions energy: -322.471 where: short stacking energy: -173.094 Base-Backbone interact. energy: -1.545 local terms energy: -176.991838 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -30.948 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: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -595.625386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.625386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.625386 (E_RNA) where: Base-Base interactions energy: -377.904 where: short stacking energy: -182.586 Base-Backbone interact. energy: 1.593 local terms energy: -219.314816 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -43.128 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: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -537.142588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.142588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.142588 (E_RNA) where: Base-Base interactions energy: -348.373 where: short stacking energy: -153.574 Base-Backbone interact. energy: 1.352 local terms energy: -190.120947 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -34.314 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: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -216.852623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.852623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.852623 (E_RNA) where: Base-Base interactions energy: -61.881 where: short stacking energy: -53.401 Base-Backbone interact. energy: 0.749 local terms energy: -155.720693 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -6.428 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: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -861.769564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.769564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.769564 (E_RNA) where: Base-Base interactions energy: -595.092 where: short stacking energy: -251.944 Base-Backbone interact. energy: -0.213 local terms energy: -266.464335 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -53.138 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -74.264 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: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -835.723896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.723896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.723896 (E_RNA) where: Base-Base interactions energy: -583.625 where: short stacking energy: -252.210 Base-Backbone interact. energy: -0.827 local terms energy: -251.272008 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -72.155 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: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -859.766770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.766770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.766770 (E_RNA) where: Base-Base interactions energy: -583.131 where: short stacking energy: -235.589 Base-Backbone interact. energy: -1.358 local terms energy: -275.277480 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -76.642 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: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -765.416465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.416465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.416465 (E_RNA) where: Base-Base interactions energy: -511.443 where: short stacking energy: -221.829 Base-Backbone interact. energy: -0.838 local terms energy: -253.135963 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -47.911 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -63.197 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: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -773.853666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.853666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.853666 (E_RNA) where: Base-Base interactions energy: -533.619 where: short stacking energy: -237.217 Base-Backbone interact. energy: -1.545 local terms energy: -238.690353 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -70.056 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: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -649.162687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.162687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.162687 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -195.748 Base-Backbone interact. energy: -0.452 local terms energy: -226.135172 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -51.890 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: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -489.726073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.726073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.726073 (E_RNA) where: Base-Base interactions energy: -289.253 where: short stacking energy: -144.672 Base-Backbone interact. energy: -0.225 local terms energy: -200.247600 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -32.221 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: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -568.865372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.865372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.865372 (E_RNA) where: Base-Base interactions energy: -366.239 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.528 local terms energy: -202.097976 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -42.640 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: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -526.914446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.914446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.914446 (E_RNA) where: Base-Base interactions energy: -347.514 where: short stacking energy: -151.048 Base-Backbone interact. energy: -0.790 local terms energy: -178.610372 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -37.407 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: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -199.928101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.928101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.928101 (E_RNA) where: Base-Base interactions energy: -61.579 where: short stacking energy: -57.183 Base-Backbone interact. energy: -0.734 local terms energy: -137.614721 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -0.885 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: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -875.854421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.854421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.854421 (E_RNA) where: Base-Base interactions energy: -611.934 where: short stacking energy: -260.915 Base-Backbone interact. energy: 0.567 local terms energy: -264.488230 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -78.699 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: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -837.773291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.773291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.773291 (E_RNA) where: Base-Base interactions energy: -566.666 where: short stacking energy: -238.202 Base-Backbone interact. energy: -1.200 local terms energy: -269.907264 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -43.838 tors. eta vs tors. theta energy: -73.278 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: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -856.531038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.531038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.531038 (E_RNA) where: Base-Base interactions energy: -597.553 where: short stacking energy: -259.841 Base-Backbone interact. energy: -1.935 local terms energy: -257.043190 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -59.764 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -75.771 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: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -765.979119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.979119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.979119 (E_RNA) where: Base-Base interactions energy: -521.846 where: short stacking energy: -239.794 Base-Backbone interact. energy: -0.347 local terms energy: -243.786901 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -36.468 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: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -778.765814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.765814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.765814 (E_RNA) where: Base-Base interactions energy: -537.563 where: short stacking energy: -238.592 Base-Backbone interact. energy: -0.437 local terms energy: -240.766068 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -64.921 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: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -635.379689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.379689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.379689 (E_RNA) where: Base-Base interactions energy: -411.344 where: short stacking energy: -198.272 Base-Backbone interact. energy: -0.859 local terms energy: -223.176044 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -52.353 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: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -577.801328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.801328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.801328 (E_RNA) where: Base-Base interactions energy: -386.626 where: short stacking energy: -183.478 Base-Backbone interact. energy: -2.448 local terms energy: -188.727793 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -50.245 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: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -479.184655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.184655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.184655 (E_RNA) where: Base-Base interactions energy: -297.574 where: short stacking energy: -146.024 Base-Backbone interact. energy: -0.402 local terms energy: -181.208909 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -27.671 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: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -539.673018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.673018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.673018 (E_RNA) where: Base-Base interactions energy: -355.961 where: short stacking energy: -149.187 Base-Backbone interact. energy: 1.739 local terms energy: -185.451340 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -26.504 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: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -230.205635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.205635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.205635 (E_RNA) where: Base-Base interactions energy: -87.729 where: short stacking energy: -60.946 Base-Backbone interact. energy: -0.765 local terms energy: -141.712096 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: 2.826 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: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -873.410379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.410379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.410379 (E_RNA) where: Base-Base interactions energy: -604.526 where: short stacking energy: -258.186 Base-Backbone interact. energy: 0.399 local terms energy: -269.282933 where: bonds (distance) C4'-P energy: -49.780 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -76.736 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: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -864.661890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.661890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.661890 (E_RNA) where: Base-Base interactions energy: -600.112 where: short stacking energy: -264.369 Base-Backbone interact. energy: -0.944 local terms energy: -263.605786 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -76.051 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: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -803.782395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.782395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.782395 (E_RNA) where: Base-Base interactions energy: -548.777 where: short stacking energy: -228.979 Base-Backbone interact. energy: -1.306 local terms energy: -253.699685 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -70.957 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: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -752.103915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.103915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.103915 (E_RNA) where: Base-Base interactions energy: -507.920 where: short stacking energy: -220.028 Base-Backbone interact. energy: -0.949 local terms energy: -243.235447 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -62.965 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -777.375960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.375960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.375960 (E_RNA) where: Base-Base interactions energy: -523.275 where: short stacking energy: -233.718 Base-Backbone interact. energy: 0.177 local terms energy: -254.278031 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -71.952 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: 289 Temperature: 1.150000 Total energy: -649.782773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.782773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.782773 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -188.655 Base-Backbone interact. energy: -0.272 local terms energy: -221.215511 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -49.456 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: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -590.441766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.441766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.441766 (E_RNA) where: Base-Base interactions energy: -383.288 where: short stacking energy: -178.614 Base-Backbone interact. energy: -0.866 local terms energy: -206.286893 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -48.405 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: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -571.460251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.460251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.460251 (E_RNA) where: Base-Base interactions energy: -379.848 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.420 local terms energy: -191.192302 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -48.621 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: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -453.985423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.985423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.985423 (E_RNA) where: Base-Base interactions energy: -287.241 where: short stacking energy: -134.281 Base-Backbone interact. energy: 2.080 local terms energy: -168.824368 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -28.669 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: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -213.755247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.755247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.755247 (E_RNA) where: Base-Base interactions energy: -75.397 where: short stacking energy: -56.440 Base-Backbone interact. energy: 4.023 local terms energy: -142.380873 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: 2.019 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: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -877.637899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.637899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.637899 (E_RNA) where: Base-Base interactions energy: -608.711 where: short stacking energy: -261.229 Base-Backbone interact. energy: -0.879 local terms energy: -268.048559 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -37.355 tors. eta vs tors. theta energy: -78.879 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: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -865.243335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.243335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.243335 (E_RNA) where: Base-Base interactions energy: -595.399 where: short stacking energy: -259.211 Base-Backbone interact. energy: -0.033 local terms energy: -269.811327 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -76.569 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: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -788.893927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.893927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.893927 (E_RNA) where: Base-Base interactions energy: -544.306 where: short stacking energy: -245.422 Base-Backbone interact. energy: -0.965 local terms energy: -243.623023 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -68.526 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: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -761.434940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.434940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.434940 (E_RNA) where: Base-Base interactions energy: -525.203 where: short stacking energy: -224.137 Base-Backbone interact. energy: 0.108 local terms energy: -236.339694 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -47.506 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -69.009 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: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -757.681523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.681523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.681523 (E_RNA) where: Base-Base interactions energy: -511.417 where: short stacking energy: -224.961 Base-Backbone interact. energy: -0.891 local terms energy: -245.374214 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -69.774 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: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -674.338558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.338558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.338558 (E_RNA) where: Base-Base interactions energy: -445.528 where: short stacking energy: -215.903 Base-Backbone interact. energy: -0.150 local terms energy: -228.660128 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -61.496 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: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -599.739264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.739264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.739264 (E_RNA) where: Base-Base interactions energy: -398.136 where: short stacking energy: -187.695 Base-Backbone interact. energy: -1.080 local terms energy: -200.522998 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.900 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: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -575.469429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.469429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.469429 (E_RNA) where: Base-Base interactions energy: -384.556 where: short stacking energy: -179.591 Base-Backbone interact. energy: -2.332 local terms energy: -188.582116 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -42.081 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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -409.169822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.169822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.169822 (E_RNA) where: Base-Base interactions energy: -248.799 where: short stacking energy: -121.892 Base-Backbone interact. energy: -0.423 local terms energy: -159.947774 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -18.430 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: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -221.269981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.269981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.269981 (E_RNA) where: Base-Base interactions energy: -74.352 where: short stacking energy: -68.464 Base-Backbone interact. energy: -0.605 local terms energy: -146.313177 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -1.202 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: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -874.124363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.124363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.124363 (E_RNA) where: Base-Base interactions energy: -617.695 where: short stacking energy: -251.764 Base-Backbone interact. energy: -0.387 local terms energy: -256.042696 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -67.271 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: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -828.261448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.261448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.261448 (E_RNA) where: Base-Base interactions energy: -580.709 where: short stacking energy: -243.948 Base-Backbone interact. energy: -0.265 local terms energy: -247.287057 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -69.951 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: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -847.615916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.615916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.615916 (E_RNA) where: Base-Base interactions energy: -601.154 where: short stacking energy: -255.500 Base-Backbone interact. energy: -1.969 local terms energy: -244.492436 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -72.566 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: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -756.594786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.594786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.594786 (E_RNA) where: Base-Base interactions energy: -526.771 where: short stacking energy: -233.438 Base-Backbone interact. energy: -0.317 local terms energy: -229.506563 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -64.418 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: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -752.785932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.785932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.785932 (E_RNA) where: Base-Base interactions energy: -514.688 where: short stacking energy: -221.213 Base-Backbone interact. energy: -0.989 local terms energy: -237.109379 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -28.807 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: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -666.846184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.846184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.846184 (E_RNA) where: Base-Base interactions energy: -444.287 where: short stacking energy: -216.008 Base-Backbone interact. energy: -0.161 local terms energy: -222.397877 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -62.083 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: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -590.195882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.195882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.195882 (E_RNA) where: Base-Base interactions energy: -382.251 where: short stacking energy: -174.896 Base-Backbone interact. energy: -0.894 local terms energy: -207.051499 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -44.590 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: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -468.019075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.019075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.019075 (E_RNA) where: Base-Base interactions energy: -267.469 where: short stacking energy: -134.695 Base-Backbone interact. energy: -0.657 local terms energy: -199.892858 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -32.543 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: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -554.846552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.846552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.846552 (E_RNA) where: Base-Base interactions energy: -376.594 where: short stacking energy: -161.638 Base-Backbone interact. energy: -1.019 local terms energy: -177.233438 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -38.126 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -30.898 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: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -288.377804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.377804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.377804 (E_RNA) where: Base-Base interactions energy: -146.248 where: short stacking energy: -79.475 Base-Backbone interact. energy: -0.470 local terms energy: -141.659717 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -35.105 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -3.740 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: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -878.391962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.391962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.391962 (E_RNA) where: Base-Base interactions energy: -614.761 where: short stacking energy: -241.197 Base-Backbone interact. energy: -0.679 local terms energy: -262.951429 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -54.174 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -69.238 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: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -840.030663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.030663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.030663 (E_RNA) where: Base-Base interactions energy: -574.640 where: short stacking energy: -253.341 Base-Backbone interact. energy: -0.919 local terms energy: -264.471720 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -38.194 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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -845.542970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.542970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.542970 (E_RNA) where: Base-Base interactions energy: -591.600 where: short stacking energy: -246.703 Base-Backbone interact. energy: -1.159 local terms energy: -252.784223 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -74.629 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: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -760.081286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.081286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.081286 (E_RNA) where: Base-Base interactions energy: -526.122 where: short stacking energy: -237.127 Base-Backbone interact. energy: 0.483 local terms energy: -234.442115 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -61.898 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: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -775.200371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.200371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.200371 (E_RNA) where: Base-Base interactions energy: -529.944 where: short stacking energy: -229.056 Base-Backbone interact. energy: -0.749 local terms energy: -244.506801 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -35.434 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: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -681.287382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.287382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.287382 (E_RNA) where: Base-Base interactions energy: -443.193 where: short stacking energy: -215.941 Base-Backbone interact. energy: -1.735 local terms energy: -236.359325 where: bonds (distance) C4'-P energy: -49.800 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -36.094 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: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -597.264067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.264067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.264067 (E_RNA) where: Base-Base interactions energy: -402.087 where: short stacking energy: -185.701 Base-Backbone interact. energy: 1.573 local terms energy: -196.749241 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -52.526 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: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -469.640430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.640430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.640430 (E_RNA) where: Base-Base interactions energy: -280.288 where: short stacking energy: -120.467 Base-Backbone interact. energy: -0.388 local terms energy: -188.964736 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -26.801 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: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -510.086587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.086587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.086587 (E_RNA) where: Base-Base interactions energy: -353.081 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.735 local terms energy: -156.270761 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -22.997 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: 10, replica: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -301.221090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.221090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.221090 (E_RNA) where: Base-Base interactions energy: -150.672 where: short stacking energy: -95.426 Base-Backbone interact. energy: -2.053 local terms energy: -148.496754 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -16.024 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: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -858.228870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.228870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.228870 (E_RNA) where: Base-Base interactions energy: -598.311 where: short stacking energy: -243.144 Base-Backbone interact. energy: -0.570 local terms energy: -259.347158 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -75.849 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: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -865.239331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.239331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.239331 (E_RNA) where: Base-Base interactions energy: -612.422 where: short stacking energy: -263.886 Base-Backbone interact. energy: -1.429 local terms energy: -251.388881 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -78.530 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: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -804.243616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.243616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.243616 (E_RNA) where: Base-Base interactions energy: -546.925 where: short stacking energy: -231.332 Base-Backbone interact. energy: -0.925 local terms energy: -256.393901 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -72.126 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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -763.306120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.306120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.306120 (E_RNA) where: Base-Base interactions energy: -516.116 where: short stacking energy: -231.317 Base-Backbone interact. energy: -1.260 local terms energy: -245.930005 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -70.971 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -763.385901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.385901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.385901 (E_RNA) where: Base-Base interactions energy: -519.762 where: short stacking energy: -232.781 Base-Backbone interact. energy: -0.953 local terms energy: -242.670850 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -32.533 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: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -658.949082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.949082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.949082 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -196.472 Base-Backbone interact. energy: -1.055 local terms energy: -238.716104 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -54.045 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: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -594.139608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.139608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.139608 (E_RNA) where: Base-Base interactions energy: -394.354 where: short stacking energy: -168.952 Base-Backbone interact. energy: -1.105 local terms energy: -198.680450 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -41.645 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: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -525.850393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.850393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.850393 (E_RNA) where: Base-Base interactions energy: -349.522 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.698 local terms energy: -175.630128 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -33.456 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: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -419.728932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.728932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.728932 (E_RNA) where: Base-Base interactions energy: -258.393 where: short stacking energy: -116.218 Base-Backbone interact. energy: -0.896 local terms energy: -160.440686 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -13.422 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: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -330.307097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.307097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.307097 (E_RNA) where: Base-Base interactions energy: -211.731 where: short stacking energy: -107.952 Base-Backbone interact. energy: -1.197 local terms energy: -117.378811 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -9.807 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: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -905.488229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.488229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.488229 (E_RNA) where: Base-Base interactions energy: -641.297 where: short stacking energy: -273.441 Base-Backbone interact. energy: -0.494 local terms energy: -263.696665 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -78.889 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: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -841.391410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.391410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.391410 (E_RNA) where: Base-Base interactions energy: -597.720 where: short stacking energy: -238.258 Base-Backbone interact. energy: -0.790 local terms energy: -242.881317 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -65.111 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: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -813.420320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.420320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.420320 (E_RNA) where: Base-Base interactions energy: -567.020 where: short stacking energy: -245.550 Base-Backbone interact. energy: -1.191 local terms energy: -245.209483 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -53.393 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -67.218 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: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -757.694159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.694159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.694159 (E_RNA) where: Base-Base interactions energy: -525.816 where: short stacking energy: -221.753 Base-Backbone interact. energy: -0.815 local terms energy: -231.062254 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -63.585 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: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -767.019128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.019128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.019128 (E_RNA) where: Base-Base interactions energy: -550.553 where: short stacking energy: -239.234 Base-Backbone interact. energy: 0.585 local terms energy: -217.050614 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -63.391 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: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -664.145428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.145428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.145428 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -197.764 Base-Backbone interact. energy: 1.260 local terms energy: -236.510148 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -36.423 tors. eta vs tors. theta energy: -59.011 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: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -658.251836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.251836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.251836 (E_RNA) where: Base-Base interactions energy: -439.153 where: short stacking energy: -192.735 Base-Backbone interact. energy: -0.034 local terms energy: -219.064576 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -52.943 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: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -567.420635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.420635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.420635 (E_RNA) where: Base-Base interactions energy: -378.566 where: short stacking energy: -175.674 Base-Backbone interact. energy: -1.475 local terms energy: -187.379556 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -41.542 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: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -348.897241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.897241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.897241 (E_RNA) where: Base-Base interactions energy: -199.485 where: short stacking energy: -126.303 Base-Backbone interact. energy: 0.702 local terms energy: -150.113924 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -23.692 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: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -424.515899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.515899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.515899 (E_RNA) where: Base-Base interactions energy: -262.234 where: short stacking energy: -114.798 Base-Backbone interact. energy: -0.198 local terms energy: -162.084202 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -29.990 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: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -899.021804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.021804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.021804 (E_RNA) where: Base-Base interactions energy: -641.490 where: short stacking energy: -274.013 Base-Backbone interact. energy: -0.508 local terms energy: -257.023776 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -78.447 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: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -837.889062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.889062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.889062 (E_RNA) where: Base-Base interactions energy: -580.817 where: short stacking energy: -252.347 Base-Backbone interact. energy: 0.578 local terms energy: -257.649585 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -51.883 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -65.482 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: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -797.304373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.304373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.304373 (E_RNA) where: Base-Base interactions energy: -551.480 where: short stacking energy: -241.660 Base-Backbone interact. energy: -0.961 local terms energy: -244.864218 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -70.530 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: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -791.070359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.070359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.070359 (E_RNA) where: Base-Base interactions energy: -547.363 where: short stacking energy: -253.358 Base-Backbone interact. energy: -0.266 local terms energy: -243.441049 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -75.620 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: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -730.879092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.879092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.879092 (E_RNA) where: Base-Base interactions energy: -494.689 where: short stacking energy: -221.345 Base-Backbone interact. energy: -1.219 local terms energy: -234.970355 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -67.016 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: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -732.786254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.786254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.786254 (E_RNA) where: Base-Base interactions energy: -520.928 where: short stacking energy: -233.340 Base-Backbone interact. energy: -1.128 local terms energy: -210.729786 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -66.256 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: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -630.472675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.472675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.472675 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -209.678 Base-Backbone interact. energy: -0.784 local terms energy: -209.009739 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -50.407 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: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -553.554235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.554235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.554235 (E_RNA) where: Base-Base interactions energy: -365.895 where: short stacking energy: -158.526 Base-Backbone interact. energy: 1.024 local terms energy: -188.684005 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -34.373 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: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -333.361556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.361556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.361556 (E_RNA) where: Base-Base interactions energy: -187.380 where: short stacking energy: -93.025 Base-Backbone interact. energy: 0.016 local terms energy: -145.997031 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -6.824 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: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -361.463426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.463426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.463426 (E_RNA) where: Base-Base interactions energy: -184.562 where: short stacking energy: -96.590 Base-Backbone interact. energy: 0.192 local terms energy: -177.093057 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -17.234 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: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -879.131046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.131046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.131046 (E_RNA) where: Base-Base interactions energy: -612.497 where: short stacking energy: -268.436 Base-Backbone interact. energy: 0.073 local terms energy: -266.706511 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -81.698 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: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -860.386950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.386950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.386950 (E_RNA) where: Base-Base interactions energy: -611.141 where: short stacking energy: -261.307 Base-Backbone interact. energy: -0.570 local terms energy: -248.675542 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -74.318 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: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -813.739949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.739949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.739949 (E_RNA) where: Base-Base interactions energy: -550.528 where: short stacking energy: -255.804 Base-Backbone interact. energy: -0.203 local terms energy: -263.009359 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -73.547 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: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -788.664413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.664413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.664413 (E_RNA) where: Base-Base interactions energy: -540.155 where: short stacking energy: -239.874 Base-Backbone interact. energy: -1.154 local terms energy: -247.354773 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -69.944 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: -735.330237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.330237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.330237 (E_RNA) where: Base-Base interactions energy: -499.545 where: short stacking energy: -216.789 Base-Backbone interact. energy: 0.151 local terms energy: -235.935877 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -58.977 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: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -709.201629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.201629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.201629 (E_RNA) where: Base-Base interactions energy: -483.398 where: short stacking energy: -205.617 Base-Backbone interact. energy: 0.712 local terms energy: -226.516071 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -60.179 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: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -610.043451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.043451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.043451 (E_RNA) where: Base-Base interactions energy: -403.563 where: short stacking energy: -187.885 Base-Backbone interact. energy: 0.499 local terms energy: -206.978519 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -51.610 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: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -491.616007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.616007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.616007 (E_RNA) where: Base-Base interactions energy: -320.357 where: short stacking energy: -141.776 Base-Backbone interact. energy: -1.425 local terms energy: -169.834764 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -27.313 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -433.598237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.598237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.598237 (E_RNA) where: Base-Base interactions energy: -251.554 where: short stacking energy: -140.426 Base-Backbone interact. energy: -0.301 local terms energy: -181.742857 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -23.009 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: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -294.553688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.553688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.553688 (E_RNA) where: Base-Base interactions energy: -149.001 where: short stacking energy: -86.772 Base-Backbone interact. energy: -0.672 local terms energy: -144.880215 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -4.530 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: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -886.347383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.347383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.347383 (E_RNA) where: Base-Base interactions energy: -609.188 where: short stacking energy: -262.086 Base-Backbone interact. energy: -0.710 local terms energy: -276.448894 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -55.690 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -75.735 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: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -844.712249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.712249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.712249 (E_RNA) where: Base-Base interactions energy: -592.827 where: short stacking energy: -249.843 Base-Backbone interact. energy: -0.161 local terms energy: -251.723925 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -64.510 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: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -822.326112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.326112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.326112 (E_RNA) where: Base-Base interactions energy: -569.079 where: short stacking energy: -243.415 Base-Backbone interact. energy: -0.825 local terms energy: -252.422029 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -65.770 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: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -794.949056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.949056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.949056 (E_RNA) where: Base-Base interactions energy: -545.843 where: short stacking energy: -236.303 Base-Backbone interact. energy: -1.627 local terms energy: -247.479369 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -69.031 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -741.131422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.131422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.131422 (E_RNA) where: Base-Base interactions energy: -504.786 where: short stacking energy: -242.297 Base-Backbone interact. energy: -0.522 local terms energy: -235.823488 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -74.674 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: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -709.506548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.506548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.506548 (E_RNA) where: Base-Base interactions energy: -499.482 where: short stacking energy: -204.758 Base-Backbone interact. energy: -0.478 local terms energy: -209.547319 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -51.370 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: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -623.250808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.250808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.250808 (E_RNA) where: Base-Base interactions energy: -408.079 where: short stacking energy: -182.747 Base-Backbone interact. energy: 0.338 local terms energy: -215.509970 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -48.783 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: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -449.397033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.397033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.397033 (E_RNA) where: Base-Base interactions energy: -270.513 where: short stacking energy: -131.126 Base-Backbone interact. energy: -1.735 local terms energy: -177.148791 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -28.296 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: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -468.723616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.723616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.723616 (E_RNA) where: Base-Base interactions energy: -271.607 where: short stacking energy: -151.348 Base-Backbone interact. energy: -0.477 local terms energy: -196.639045 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -32.850 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: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -305.241740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.241740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.241740 (E_RNA) where: Base-Base interactions energy: -153.244 where: short stacking energy: -78.464 Base-Backbone interact. energy: -1.091 local terms energy: -150.906990 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -11.725 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: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -871.672350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.672350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.672350 (E_RNA) where: Base-Base interactions energy: -620.576 where: short stacking energy: -255.290 Base-Backbone interact. energy: 0.103 local terms energy: -251.199488 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -79.535 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: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -853.502977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.502977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.502977 (E_RNA) where: Base-Base interactions energy: -592.580 where: short stacking energy: -248.209 Base-Backbone interact. energy: -1.390 local terms energy: -259.533240 where: bonds (distance) C4'-P energy: -46.297 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -56.318 flat angles P-C4'-P energy: -37.487 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: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -809.857874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.857874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.857874 (E_RNA) where: Base-Base interactions energy: -550.420 where: short stacking energy: -244.643 Base-Backbone interact. energy: 0.122 local terms energy: -259.559788 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -38.717 tors. eta vs tors. theta energy: -71.547 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: 4, replica: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -788.901688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.901688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.901688 (E_RNA) where: Base-Base interactions energy: -540.156 where: short stacking energy: -232.189 Base-Backbone interact. energy: -2.133 local terms energy: -246.612985 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -51.749 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -68.061 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: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -740.610528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.610528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.610528 (E_RNA) where: Base-Base interactions energy: -509.409 where: short stacking energy: -221.908 Base-Backbone interact. energy: -0.980 local terms energy: -230.221748 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -65.526 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: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -693.663143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.663143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.663143 (E_RNA) where: Base-Base interactions energy: -472.826 where: short stacking energy: -198.914 Base-Backbone interact. energy: -1.237 local terms energy: -219.600469 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -47.365 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: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -614.041848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.041848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.041848 (E_RNA) where: Base-Base interactions energy: -409.894 where: short stacking energy: -188.415 Base-Backbone interact. energy: 1.304 local terms energy: -205.451636 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -44.665 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: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -456.581446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.581446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.581446 (E_RNA) where: Base-Base interactions energy: -286.583 where: short stacking energy: -146.390 Base-Backbone interact. energy: 1.777 local terms energy: -171.775572 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -26.254 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: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -432.092455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.092455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.092455 (E_RNA) where: Base-Base interactions energy: -275.559 where: short stacking energy: -135.548 Base-Backbone interact. energy: 1.574 local terms energy: -158.106703 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -26.254 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: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -285.160646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.160646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.160646 (E_RNA) where: Base-Base interactions energy: -132.918 where: short stacking energy: -76.137 Base-Backbone interact. energy: 0.106 local terms energy: -152.349140 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: 5.526 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: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -896.763246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.763246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.763246 (E_RNA) where: Base-Base interactions energy: -626.935 where: short stacking energy: -267.783 Base-Backbone interact. energy: -0.824 local terms energy: -269.004366 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -76.956 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: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -845.029508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.029508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.029508 (E_RNA) where: Base-Base interactions energy: -579.749 where: short stacking energy: -261.538 Base-Backbone interact. energy: 2.984 local terms energy: -268.264163 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -73.848 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: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -809.793985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.793985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.793985 (E_RNA) where: Base-Base interactions energy: -555.824 where: short stacking energy: -239.859 Base-Backbone interact. energy: -0.295 local terms energy: -253.674652 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -69.883 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: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -792.606567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.606567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.606567 (E_RNA) where: Base-Base interactions energy: -546.367 where: short stacking energy: -240.658 Base-Backbone interact. energy: -1.064 local terms energy: -245.175403 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -63.590 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: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -734.706527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.706527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.706527 (E_RNA) where: Base-Base interactions energy: -513.703 where: short stacking energy: -226.259 Base-Backbone interact. energy: -0.074 local terms energy: -220.929875 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -34.150 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: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -733.593073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.593073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.593073 (E_RNA) where: Base-Base interactions energy: -519.959 where: short stacking energy: -220.291 Base-Backbone interact. energy: -0.668 local terms energy: -212.965680 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -61.094 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: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -618.651977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.651977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.651977 (E_RNA) where: Base-Base interactions energy: -421.271 where: short stacking energy: -185.354 Base-Backbone interact. energy: -0.231 local terms energy: -197.150217 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -39.126 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: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -484.231053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.231053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.231053 (E_RNA) where: Base-Base interactions energy: -297.707 where: short stacking energy: -130.667 Base-Backbone interact. energy: -0.760 local terms energy: -185.764032 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -27.097 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: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -439.388420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.388420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.388420 (E_RNA) where: Base-Base interactions energy: -269.232 where: short stacking energy: -124.026 Base-Backbone interact. energy: -0.856 local terms energy: -169.300380 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -23.200 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -289.148834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.148834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.148834 (E_RNA) where: Base-Base interactions energy: -155.294 where: short stacking energy: -100.347 Base-Backbone interact. energy: 0.301 local terms energy: -134.156172 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -3.825 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: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -875.800014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.800014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.800014 (E_RNA) where: Base-Base interactions energy: -615.654 where: short stacking energy: -251.598 Base-Backbone interact. energy: -0.943 local terms energy: -259.203108 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -38.211 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: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -852.401837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.401837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.401837 (E_RNA) where: Base-Base interactions energy: -597.599 where: short stacking energy: -251.276 Base-Backbone interact. energy: -0.648 local terms energy: -254.155010 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -72.663 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: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -811.570861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.570861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.570861 (E_RNA) where: Base-Base interactions energy: -556.526 where: short stacking energy: -248.642 Base-Backbone interact. energy: -0.537 local terms energy: -254.507540 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -69.834 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: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -791.813194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.813194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.813194 (E_RNA) where: Base-Base interactions energy: -545.512 where: short stacking energy: -229.961 Base-Backbone interact. energy: -2.455 local terms energy: -243.846293 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -32.236 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: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -751.216339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.216339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.216339 (E_RNA) where: Base-Base interactions energy: -510.799 where: short stacking energy: -257.866 Base-Backbone interact. energy: -0.672 local terms energy: -239.745213 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -73.380 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: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -717.378401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.378401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.378401 (E_RNA) where: Base-Base interactions energy: -506.677 where: short stacking energy: -210.192 Base-Backbone interact. energy: -0.445 local terms energy: -210.256380 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -57.689 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: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -613.868137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.868137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.868137 (E_RNA) where: Base-Base interactions energy: -410.059 where: short stacking energy: -198.078 Base-Backbone interact. energy: 10.211 local terms energy: -214.019494 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -51.984 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: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -490.758535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.758535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.758535 (E_RNA) where: Base-Base interactions energy: -296.947 where: short stacking energy: -145.971 Base-Backbone interact. energy: 1.567 local terms energy: -195.378014 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -36.795 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: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -449.013597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.013597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.013597 (E_RNA) where: Base-Base interactions energy: -277.687 where: short stacking energy: -127.839 Base-Backbone interact. energy: -0.210 local terms energy: -171.116663 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -35.134 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -30.757 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: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -317.317660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.317660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.317660 (E_RNA) where: Base-Base interactions energy: -166.087 where: short stacking energy: -95.200 Base-Backbone interact. energy: -1.637 local terms energy: -149.593338 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -4.383 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: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -881.179020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.179020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.179020 (E_RNA) where: Base-Base interactions energy: -626.060 where: short stacking energy: -256.923 Base-Backbone interact. energy: -0.865 local terms energy: -254.254034 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -74.408 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: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -848.295900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.295900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.295900 (E_RNA) where: Base-Base interactions energy: -571.688 where: short stacking energy: -254.460 Base-Backbone interact. energy: -1.368 local terms energy: -275.240005 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -58.844 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -75.693 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: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -824.422355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.422355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.422355 (E_RNA) where: Base-Base interactions energy: -576.169 where: short stacking energy: -246.030 Base-Backbone interact. energy: -0.413 local terms energy: -247.839770 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -72.419 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: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -788.646876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.646876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.646876 (E_RNA) where: Base-Base interactions energy: -546.885 where: short stacking energy: -230.572 Base-Backbone interact. energy: -3.635 local terms energy: -238.127069 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -65.587 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: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -717.219905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.219905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.219905 (E_RNA) where: Base-Base interactions energy: -509.685 where: short stacking energy: -213.249 Base-Backbone interact. energy: 0.136 local terms energy: -207.670761 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -56.027 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: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -736.407548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.407548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.407548 (E_RNA) where: Base-Base interactions energy: -513.573 where: short stacking energy: -218.771 Base-Backbone interact. energy: -0.644 local terms energy: -222.191083 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -65.974 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: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -638.657328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.657328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.657328 (E_RNA) where: Base-Base interactions energy: -417.542 where: short stacking energy: -193.793 Base-Backbone interact. energy: 1.973 local terms energy: -223.087676 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -51.594 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: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -469.604666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.604666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.604666 (E_RNA) where: Base-Base interactions energy: -301.107 where: short stacking energy: -147.734 Base-Backbone interact. energy: 0.116 local terms energy: -168.613102 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -20.974 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: 301 Temperature: 1.300000 Total energy: -472.693939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.693939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.693939 (E_RNA) where: Base-Base interactions energy: -321.705 where: short stacking energy: -144.871 Base-Backbone interact. energy: -0.725 local terms energy: -150.264227 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -21.067 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: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -291.252198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.252198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.252198 (E_RNA) where: Base-Base interactions energy: -162.043 where: short stacking energy: -95.637 Base-Backbone interact. energy: 1.361 local terms energy: -130.570329 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -9.108 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: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -893.258492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.258492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.258492 (E_RNA) where: Base-Base interactions energy: -623.414 where: short stacking energy: -260.195 Base-Backbone interact. energy: -1.053 local terms energy: -268.791723 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -75.790 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: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -849.968402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.968402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.968402 (E_RNA) where: Base-Base interactions energy: -595.162 where: short stacking energy: -246.270 Base-Backbone interact. energy: -1.270 local terms energy: -253.535690 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -72.060 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: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -850.172988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.172988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.172988 (E_RNA) where: Base-Base interactions energy: -586.028 where: short stacking energy: -265.142 Base-Backbone interact. energy: 0.793 local terms energy: -264.937804 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -76.482 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: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -795.620628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.620628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.620628 (E_RNA) where: Base-Base interactions energy: -550.795 where: short stacking energy: -227.047 Base-Backbone interact. energy: -0.817 local terms energy: -244.008444 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -63.603 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: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -767.613546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.613546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.613546 (E_RNA) where: Base-Base interactions energy: -523.687 where: short stacking energy: -225.138 Base-Backbone interact. energy: -0.887 local terms energy: -243.039203 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -62.826 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: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -712.191897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.191897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.191897 (E_RNA) where: Base-Base interactions energy: -486.146 where: short stacking energy: -220.194 Base-Backbone interact. energy: -1.377 local terms energy: -224.669437 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -56.910 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: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -610.953394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.953394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.953394 (E_RNA) where: Base-Base interactions energy: -395.556 where: short stacking energy: -181.206 Base-Backbone interact. energy: -1.310 local terms energy: -214.086971 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -56.257 Dist. restrs. and SS energy: 0.000 (S_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: 302 Temperature: 1.250000 Total energy: -480.588118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.588118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.588118 (E_RNA) where: Base-Base interactions energy: -307.561 where: short stacking energy: -158.215 Base-Backbone interact. energy: 0.793 local terms energy: -173.819727 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -30.399 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: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -500.873129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.873129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.873129 (E_RNA) where: Base-Base interactions energy: -315.599 where: short stacking energy: -131.708 Base-Backbone interact. energy: -1.518 local terms energy: -183.756221 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -30.171 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: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -271.854760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.854760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.854760 (E_RNA) where: Base-Base interactions energy: -137.841 where: short stacking energy: -85.568 Base-Backbone interact. energy: 1.203 local terms energy: -135.216620 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -4.324 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: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -892.069780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.069780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.069780 (E_RNA) where: Base-Base interactions energy: -624.120 where: short stacking energy: -264.220 Base-Backbone interact. energy: 0.460 local terms energy: -268.408819 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -76.113 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: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -859.727579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.727579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.727579 (E_RNA) where: Base-Base interactions energy: -605.232 where: short stacking energy: -256.893 Base-Backbone interact. energy: 0.058 local terms energy: -254.553715 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -69.942 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: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -828.633915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.633915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.633915 (E_RNA) where: Base-Base interactions energy: -576.796 where: short stacking energy: -263.881 Base-Backbone interact. energy: -0.037 local terms energy: -251.801054 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -46.562 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -74.901 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: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -797.692167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.692167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.692167 (E_RNA) where: Base-Base interactions energy: -559.783 where: short stacking energy: -220.799 Base-Backbone interact. energy: 0.549 local terms energy: -238.457608 where: bonds (distance) C4'-P energy: -52.763 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -59.097 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: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -750.316202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.316202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.316202 (E_RNA) where: Base-Base interactions energy: -516.828 where: short stacking energy: -217.337 Base-Backbone interact. energy: -0.330 local terms energy: -233.158249 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -40.611 tors. eta vs tors. theta energy: -60.018 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: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -666.652555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.652555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.652555 (E_RNA) where: Base-Base interactions energy: -460.534 where: short stacking energy: -198.701 Base-Backbone interact. energy: -0.880 local terms energy: -205.238610 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -53.319 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: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -617.192084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.192084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.192084 (E_RNA) where: Base-Base interactions energy: -417.381 where: short stacking energy: -207.091 Base-Backbone interact. energy: -0.577 local terms energy: -199.234712 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.000 (S_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: 303 Temperature: 1.250000 Total energy: -452.154906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.154906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.154906 (E_RNA) where: Base-Base interactions energy: -268.407 where: short stacking energy: -130.743 Base-Backbone interact. energy: -1.149 local terms energy: -182.598528 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -23.350 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: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -398.412617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.412617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.412617 (E_RNA) where: Base-Base interactions energy: -230.063 where: short stacking energy: -120.072 Base-Backbone interact. energy: 3.618 local terms energy: -171.968251 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -24.602 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: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -301.168865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.168865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.168865 (E_RNA) where: Base-Base interactions energy: -151.296 where: short stacking energy: -78.788 Base-Backbone interact. energy: -1.561 local terms energy: -148.312263 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -4.743 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: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -886.047073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.047073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.047073 (E_RNA) where: Base-Base interactions energy: -621.219 where: short stacking energy: -250.411 Base-Backbone interact. energy: -0.193 local terms energy: -264.634911 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -41.122 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: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -862.588476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.588476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.588476 (E_RNA) where: Base-Base interactions energy: -604.265 where: short stacking energy: -248.526 Base-Backbone interact. energy: -0.578 local terms energy: -257.745030 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -69.059 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: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -801.140933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.140933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.140933 (E_RNA) where: Base-Base interactions energy: -553.016 where: short stacking energy: -244.409 Base-Backbone interact. energy: -0.321 local terms energy: -247.803761 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -65.051 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: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -818.430563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.430563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.430563 (E_RNA) where: Base-Base interactions energy: -557.020 where: short stacking energy: -249.011 Base-Backbone interact. energy: -1.205 local terms energy: -260.205898 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -71.195 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: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -748.593930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.593930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.593930 (E_RNA) where: Base-Base interactions energy: -511.949 where: short stacking energy: -221.988 Base-Backbone interact. energy: -0.355 local terms energy: -236.290349 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -63.933 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: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -666.618129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.618129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.618129 (E_RNA) where: Base-Base interactions energy: -453.124 where: short stacking energy: -197.171 Base-Backbone interact. energy: -1.598 local terms energy: -211.895805 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -25.827 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: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -607.631258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.631258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.631258 (E_RNA) where: Base-Base interactions energy: -415.125 where: short stacking energy: -200.822 Base-Backbone interact. energy: -0.313 local terms energy: -192.193781 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -51.985 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: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -453.836559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.836559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.836559 (E_RNA) where: Base-Base interactions energy: -280.615 where: short stacking energy: -135.093 Base-Backbone interact. energy: 0.337 local terms energy: -173.558263 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -24.497 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: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -296.575326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.575326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.575326 (E_RNA) where: Base-Base interactions energy: -154.579 where: short stacking energy: -87.066 Base-Backbone interact. energy: -1.565 local terms energy: -140.431193 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: 2.766 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: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -315.722697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.722697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.722697 (E_RNA) where: Base-Base interactions energy: -169.238 where: short stacking energy: -90.302 Base-Backbone interact. energy: -1.027 local terms energy: -145.458081 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -8.131 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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -892.896918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.896918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.896918 (E_RNA) where: Base-Base interactions energy: -631.358 where: short stacking energy: -274.753 Base-Backbone interact. energy: -0.552 local terms energy: -260.987504 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -75.683 Dist. restrs. and SS energy: 0.000 (S_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: 305 Temperature: 0.950000 Total energy: -847.100503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.100503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.100503 (E_RNA) where: Base-Base interactions energy: -577.996 where: short stacking energy: -264.877 Base-Backbone interact. energy: -1.156 local terms energy: -267.948264 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -57.368 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -79.733 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: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -829.751915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.751915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.751915 (E_RNA) where: Base-Base interactions energy: -572.615 where: short stacking energy: -243.218 Base-Backbone interact. energy: -1.331 local terms energy: -255.805704 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -57.515 flat angles P-C4'-P energy: -36.659 tors. eta vs tors. theta energy: -71.426 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: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -802.415053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.415053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.415053 (E_RNA) where: Base-Base interactions energy: -549.040 where: short stacking energy: -246.595 Base-Backbone interact. energy: -2.346 local terms energy: -251.028557 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -72.583 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: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -752.828908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.828908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.828908 (E_RNA) where: Base-Base interactions energy: -525.334 where: short stacking energy: -236.111 Base-Backbone interact. energy: -1.143 local terms energy: -226.351945 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -26.414 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: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -650.706620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.706620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.706620 (E_RNA) where: Base-Base interactions energy: -439.487 where: short stacking energy: -208.943 Base-Backbone interact. energy: -0.955 local terms energy: -210.265090 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -59.851 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: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -643.671555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.671555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.671555 (E_RNA) where: Base-Base interactions energy: -431.128 where: short stacking energy: -194.503 Base-Backbone interact. energy: -1.305 local terms energy: -211.238798 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -47.953 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: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -477.026695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.026695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.026695 (E_RNA) where: Base-Base interactions energy: -295.034 where: short stacking energy: -130.577 Base-Backbone interact. energy: -0.605 local terms energy: -181.387529 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -25.863 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: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -326.191766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.191766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.191766 (E_RNA) where: Base-Base interactions energy: -171.175 where: short stacking energy: -101.566 Base-Backbone interact. energy: -0.924 local terms energy: -154.092154 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -20.740 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: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -270.600856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.600856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.600856 (E_RNA) where: Base-Base interactions energy: -119.279 where: short stacking energy: -68.434 Base-Backbone interact. energy: -1.500 local terms energy: -149.822225 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -23.225 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: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -888.241799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.241799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.241799 (E_RNA) where: Base-Base interactions energy: -622.458 where: short stacking energy: -270.664 Base-Backbone interact. energy: 0.611 local terms energy: -266.394884 where: bonds (distance) C4'-P energy: -56.241 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -78.977 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -835.167634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.167634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.167634 (E_RNA) where: Base-Base interactions energy: -566.376 where: short stacking energy: -247.223 Base-Backbone interact. energy: -0.617 local terms energy: -268.174559 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -76.583 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: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -836.368789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.368789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.368789 (E_RNA) where: Base-Base interactions energy: -590.510 where: short stacking energy: -250.578 Base-Backbone interact. energy: -1.658 local terms energy: -244.201609 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -71.849 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: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -806.621008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.621008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.621008 (E_RNA) where: Base-Base interactions energy: -547.225 where: short stacking energy: -235.096 Base-Backbone interact. energy: -0.837 local terms energy: -258.558530 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -72.984 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: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -739.641539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.641539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.641539 (E_RNA) where: Base-Base interactions energy: -515.714 where: short stacking energy: -229.860 Base-Backbone interact. energy: -0.482 local terms energy: -223.444614 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -64.490 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: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -654.383904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.383904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.383904 (E_RNA) where: Base-Base interactions energy: -435.910 where: short stacking energy: -190.135 Base-Backbone interact. energy: -1.514 local terms energy: -216.959968 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -54.843 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -653.577807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.577807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.577807 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -193.758 Base-Backbone interact. energy: -0.915 local terms energy: -219.704960 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -52.713 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: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -479.062987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.062987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.062987 (E_RNA) where: Base-Base interactions energy: -292.752 where: short stacking energy: -145.196 Base-Backbone interact. energy: -0.904 local terms energy: -185.407163 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -32.782 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: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -346.633400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.633400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.633400 (E_RNA) where: Base-Base interactions energy: -189.127 where: short stacking energy: -115.643 Base-Backbone interact. energy: 0.877 local terms energy: -158.382953 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -16.942 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: 306 Temperature: 1.350000 Total energy: -286.410604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.410604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.410604 (E_RNA) where: Base-Base interactions energy: -155.310 where: short stacking energy: -80.112 Base-Backbone interact. energy: 0.294 local terms energy: -131.394228 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: 1.295 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: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -877.107937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.107937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.107937 (E_RNA) where: Base-Base interactions energy: -635.289 where: short stacking energy: -266.272 Base-Backbone interact. energy: -0.725 local terms energy: -241.094032 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -73.184 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: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -824.719874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.719874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.719874 (E_RNA) where: Base-Base interactions energy: -570.303 where: short stacking energy: -232.556 Base-Backbone interact. energy: -0.180 local terms energy: -254.236685 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -36.712 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: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -850.939309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.939309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.939309 (E_RNA) where: Base-Base interactions energy: -585.251 where: short stacking energy: -248.862 Base-Backbone interact. energy: -0.598 local terms energy: -265.090382 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -73.992 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: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -787.363069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.363069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.363069 (E_RNA) where: Base-Base interactions energy: -556.680 where: short stacking energy: -249.342 Base-Backbone interact. energy: -0.470 local terms energy: -230.212476 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -69.743 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: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -727.423833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.423833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.423833 (E_RNA) where: Base-Base interactions energy: -510.408 where: short stacking energy: -199.939 Base-Backbone interact. energy: 1.700 local terms energy: -218.715828 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -51.360 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: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -683.551957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.551957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.551957 (E_RNA) where: Base-Base interactions energy: -477.812 where: short stacking energy: -202.700 Base-Backbone interact. energy: -1.304 local terms energy: -204.435852 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -30.093 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: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -614.075448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.075448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.075448 (E_RNA) where: Base-Base interactions energy: -400.829 where: short stacking energy: -173.942 Base-Backbone interact. energy: -0.689 local terms energy: -212.557365 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -47.921 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: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -480.618363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.618363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.618363 (E_RNA) where: Base-Base interactions energy: -304.401 where: short stacking energy: -146.259 Base-Backbone interact. energy: -1.060 local terms energy: -175.157651 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -29.138 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: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -331.018868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.018868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.018868 (E_RNA) where: Base-Base interactions energy: -159.133 where: short stacking energy: -77.978 Base-Backbone interact. energy: -1.096 local terms energy: -170.789735 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -9.616 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: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -261.275348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.275348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.275348 (E_RNA) where: Base-Base interactions energy: -133.999 where: short stacking energy: -74.037 Base-Backbone interact. energy: 0.411 local terms energy: -127.686758 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: 2.485 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: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -878.309982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.309982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.309982 (E_RNA) where: Base-Base interactions energy: -614.626 where: short stacking energy: -260.885 Base-Backbone interact. energy: -0.735 local terms energy: -262.948283 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -74.538 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: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -812.820864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.820864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.820864 (E_RNA) where: Base-Base interactions energy: -564.498 where: short stacking energy: -232.582 Base-Backbone interact. energy: -0.689 local terms energy: -247.633592 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -33.327 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: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -817.137101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.137101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.137101 (E_RNA) where: Base-Base interactions energy: -567.445 where: short stacking energy: -250.808 Base-Backbone interact. energy: -1.064 local terms energy: -248.628338 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -74.307 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: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -804.749090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.749090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.749090 (E_RNA) where: Base-Base interactions energy: -560.614 where: short stacking energy: -240.522 Base-Backbone interact. energy: -0.526 local terms energy: -243.609840 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -65.397 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: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -746.780981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.780981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.780981 (E_RNA) where: Base-Base interactions energy: -512.907 where: short stacking energy: -235.069 Base-Backbone interact. energy: -3.056 local terms energy: -230.817959 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -58.234 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: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -686.217993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.217993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.217993 (E_RNA) where: Base-Base interactions energy: -460.712 where: short stacking energy: -194.834 Base-Backbone interact. energy: -2.070 local terms energy: -223.436736 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -48.447 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: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -577.792345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.792345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792345 (E_RNA) where: Base-Base interactions energy: -369.938 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.680 local terms energy: -207.173930 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -45.285 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: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -497.691511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.691511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.691511 (E_RNA) where: Base-Base interactions energy: -311.773 where: short stacking energy: -159.724 Base-Backbone interact. energy: -1.011 local terms energy: -184.907430 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -39.131 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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -346.051459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.051459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.051459 (E_RNA) where: Base-Base interactions energy: -203.732 where: short stacking energy: -110.280 Base-Backbone interact. energy: -2.132 local terms energy: -140.188061 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -12.981 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: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -306.812957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.812957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.812957 (E_RNA) where: Base-Base interactions energy: -157.208 where: short stacking energy: -89.696 Base-Backbone interact. energy: 0.202 local terms energy: -149.807354 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -10.694 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: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -869.859184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.859184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.859184 (E_RNA) where: Base-Base interactions energy: -616.490 where: short stacking energy: -264.482 Base-Backbone interact. energy: -0.731 local terms energy: -252.638797 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -35.942 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: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -848.119693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.119693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.119693 (E_RNA) where: Base-Base interactions energy: -566.248 where: short stacking energy: -263.568 Base-Backbone interact. energy: -3.373 local terms energy: -278.498774 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -41.948 tors. eta vs tors. theta energy: -81.334 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: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -823.591210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.591210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.591210 (E_RNA) where: Base-Base interactions energy: -586.777 where: short stacking energy: -238.999 Base-Backbone interact. energy: -1.311 local terms energy: -235.502688 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -67.491 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: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -805.608637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.608637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.608637 (E_RNA) where: Base-Base interactions energy: -574.800 where: short stacking energy: -230.545 Base-Backbone interact. energy: -1.025 local terms energy: -229.783235 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -70.022 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: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -750.559265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.559265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.559265 (E_RNA) where: Base-Base interactions energy: -531.844 where: short stacking energy: -228.919 Base-Backbone interact. energy: -0.172 local terms energy: -218.543041 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -65.317 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: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -694.220251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.220251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.220251 (E_RNA) where: Base-Base interactions energy: -463.486 where: short stacking energy: -198.095 Base-Backbone interact. energy: -0.671 local terms energy: -230.063338 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -45.613 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -58.431 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: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -526.498514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.498514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.498514 (E_RNA) where: Base-Base interactions energy: -340.107 where: short stacking energy: -147.815 Base-Backbone interact. energy: 2.877 local terms energy: -189.267843 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -30.321 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: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -460.498939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.498939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.498939 (E_RNA) where: Base-Base interactions energy: -288.275 where: short stacking energy: -140.430 Base-Backbone interact. energy: 1.119 local terms energy: -173.343582 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -28.478 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: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -350.197629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.197629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.197629 (E_RNA) where: Base-Base interactions energy: -206.662 where: short stacking energy: -105.297 Base-Backbone interact. energy: 1.619 local terms energy: -145.154451 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -16.396 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: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -295.999404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.999404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.999404 (E_RNA) where: Base-Base interactions energy: -155.878 where: short stacking energy: -80.372 Base-Backbone interact. energy: -1.195 local terms energy: -138.926111 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: 3.141 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: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -857.515781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.515781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.515781 (E_RNA) where: Base-Base interactions energy: -579.757 where: short stacking energy: -265.310 Base-Backbone interact. energy: -0.584 local terms energy: -277.175030 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -43.437 tors. eta vs tors. theta energy: -79.021 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: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -875.735065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.735065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.735065 (E_RNA) where: Base-Base interactions energy: -610.866 where: short stacking energy: -250.540 Base-Backbone interact. energy: -1.379 local terms energy: -263.489756 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -44.815 tors. eta vs tors. theta energy: -73.378 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: 310 Temperature: 1.000000 Total energy: -811.519253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.519253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.519253 (E_RNA) where: Base-Base interactions energy: -558.437 where: short stacking energy: -240.667 Base-Backbone interact. energy: -0.973 local terms energy: -252.109393 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -75.881 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: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -828.793574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.793574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.793574 (E_RNA) where: Base-Base interactions energy: -599.049 where: short stacking energy: -241.957 Base-Backbone interact. energy: -1.359 local terms energy: -228.384995 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -37.628 tors. eta vs tors. theta energy: -69.205 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: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -763.258688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.258688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.258688 (E_RNA) where: Base-Base interactions energy: -522.782 where: short stacking energy: -235.903 Base-Backbone interact. energy: -0.938 local terms energy: -239.538433 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -71.879 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: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -687.585787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.585787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.585787 (E_RNA) where: Base-Base interactions energy: -464.278 where: short stacking energy: -209.497 Base-Backbone interact. energy: 0.940 local terms energy: -224.247703 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -24.206 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: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -580.136984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.136984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.136984 (E_RNA) where: Base-Base interactions energy: -384.727 where: short stacking energy: -168.223 Base-Backbone interact. energy: -2.056 local terms energy: -193.354010 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -34.080 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: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -449.422938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.422938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.422938 (E_RNA) where: Base-Base interactions energy: -279.690 where: short stacking energy: -108.132 Base-Backbone interact. energy: -1.067 local terms energy: -168.665314 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -15.119 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -341.870254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.870254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.870254 (E_RNA) where: Base-Base interactions energy: -181.990 where: short stacking energy: -91.294 Base-Backbone interact. energy: 0.489 local terms energy: -160.369388 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -10.484 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: 310 Temperature: 1.350000 Total energy: -385.634785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.634785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.634785 (E_RNA) where: Base-Base interactions energy: -214.300 where: short stacking energy: -112.450 Base-Backbone interact. energy: -0.825 local terms energy: -170.510147 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -28.584 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: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -859.763461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.763461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.763461 (E_RNA) where: Base-Base interactions energy: -584.074 where: short stacking energy: -258.064 Base-Backbone interact. energy: -0.107 local terms energy: -275.582706 where: bonds (distance) C4'-P energy: -49.512 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -76.627 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: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -869.878176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.878176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.878176 (E_RNA) where: Base-Base interactions energy: -608.790 where: short stacking energy: -262.562 Base-Backbone interact. energy: -0.691 local terms energy: -260.397056 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -74.071 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: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -817.466598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.466598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.466598 (E_RNA) where: Base-Base interactions energy: -565.227 where: short stacking energy: -246.364 Base-Backbone interact. energy: -0.933 local terms energy: -251.305848 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -68.325 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: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -815.981741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.981741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.981741 (E_RNA) where: Base-Base interactions energy: -565.008 where: short stacking energy: -227.870 Base-Backbone interact. energy: -2.993 local terms energy: -247.981281 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -66.895 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: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -754.106020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.106020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.106020 (E_RNA) where: Base-Base interactions energy: -517.975 where: short stacking energy: -210.428 Base-Backbone interact. energy: -1.171 local terms energy: -234.959479 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -54.086 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -56.100 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: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -689.343124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.343124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.343124 (E_RNA) where: Base-Base interactions energy: -486.839 where: short stacking energy: -218.012 Base-Backbone interact. energy: -0.802 local terms energy: -201.702264 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -57.765 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: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -517.305953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.305953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.305953 (E_RNA) where: Base-Base interactions energy: -328.615 where: short stacking energy: -155.639 Base-Backbone interact. energy: -1.066 local terms energy: -187.625354 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -39.142 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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -491.374251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.374251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.374251 (E_RNA) where: Base-Base interactions energy: -309.408 where: short stacking energy: -153.055 Base-Backbone interact. energy: -1.079 local terms energy: -180.887405 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -31.975 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -338.766421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.766421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.766421 (E_RNA) where: Base-Base interactions energy: -185.278 where: short stacking energy: -107.958 Base-Backbone interact. energy: 0.129 local terms energy: -153.617232 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -18.488 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -435.764408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.764408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.764408 (E_RNA) where: Base-Base interactions energy: -259.506 where: short stacking energy: -116.436 Base-Backbone interact. energy: -1.827 local terms energy: -174.431968 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -24.490 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -881.585909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.585909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.585909 (E_RNA) where: Base-Base interactions energy: -616.469 where: short stacking energy: -267.029 Base-Backbone interact. energy: 0.534 local terms energy: -265.650982 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -76.882 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: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -829.430885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.430885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.430885 (E_RNA) where: Base-Base interactions energy: -569.762 where: short stacking energy: -247.844 Base-Backbone interact. energy: -2.899 local terms energy: -256.769885 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -77.025 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: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -822.761826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.761826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.761826 (E_RNA) where: Base-Base interactions energy: -578.662 where: short stacking energy: -236.476 Base-Backbone interact. energy: -1.570 local terms energy: -242.529351 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -32.509 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: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -800.314308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.314308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.314308 (E_RNA) where: Base-Base interactions energy: -560.861 where: short stacking energy: -233.360 Base-Backbone interact. energy: -1.793 local terms energy: -237.660072 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -67.417 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: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -753.688382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.688382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.688382 (E_RNA) where: Base-Base interactions energy: -516.643 where: short stacking energy: -203.139 Base-Backbone interact. energy: -1.429 local terms energy: -235.616790 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -59.469 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: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -708.769231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.769231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.769231 (E_RNA) where: Base-Base interactions energy: -496.455 where: short stacking energy: -218.487 Base-Backbone interact. energy: -1.671 local terms energy: -210.643771 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -58.245 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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -524.926098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.926098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.926098 (E_RNA) where: Base-Base interactions energy: -339.413 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.910 local terms energy: -184.603035 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -43.319 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: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -494.124581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.124581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.124581 (E_RNA) where: Base-Base interactions energy: -321.201 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.752 local terms energy: -172.171456 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -474.485609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.485609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.485609 (E_RNA) where: Base-Base interactions energy: -299.533 where: short stacking energy: -148.659 Base-Backbone interact. energy: 0.849 local terms energy: -175.801737 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -28.349 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: 312 Temperature: 1.350000 Total energy: -347.605530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.605530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.605530 (E_RNA) where: Base-Base interactions energy: -218.146 where: short stacking energy: -100.699 Base-Backbone interact. energy: -2.092 local terms energy: -127.368389 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -7.582 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: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -881.136218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.136218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.136218 (E_RNA) where: Base-Base interactions energy: -602.124 where: short stacking energy: -263.986 Base-Backbone interact. energy: -2.987 local terms energy: -276.025549 where: bonds (distance) C4'-P energy: -57.574 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -80.628 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: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -834.397315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.397315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.397315 (E_RNA) where: Base-Base interactions energy: -597.422 where: short stacking energy: -246.738 Base-Backbone interact. energy: -0.716 local terms energy: -236.259601 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -63.061 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: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -819.334653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.334653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.334653 (E_RNA) where: Base-Base interactions energy: -556.283 where: short stacking energy: -252.407 Base-Backbone interact. energy: -0.727 local terms energy: -262.325334 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -74.219 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: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -755.885602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.885602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.885602 (E_RNA) where: Base-Base interactions energy: -517.955 where: short stacking energy: -227.697 Base-Backbone interact. energy: 0.401 local terms energy: -238.331548 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -63.210 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: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -755.901809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.901809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.901809 (E_RNA) where: Base-Base interactions energy: -524.918 where: short stacking energy: -216.183 Base-Backbone interact. energy: -2.811 local terms energy: -228.172873 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -61.696 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: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -713.602968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.602968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.602968 (E_RNA) where: Base-Base interactions energy: -486.596 where: short stacking energy: -219.974 Base-Backbone interact. energy: 0.463 local terms energy: -227.469818 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -57.310 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: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -497.824080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.824080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.824080 (E_RNA) where: Base-Base interactions energy: -297.583 where: short stacking energy: -153.887 Base-Backbone interact. energy: 0.683 local terms energy: -200.924142 where: bonds (distance) C4'-P energy: -38.084 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -38.139 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -497.338241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.338241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.338241 (E_RNA) where: Base-Base interactions energy: -304.906 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.445 local terms energy: -191.986415 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -41.493 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: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -437.199369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.199369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.199369 (E_RNA) where: Base-Base interactions energy: -265.064 where: short stacking energy: -139.602 Base-Backbone interact. energy: 0.715 local terms energy: -172.850074 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -21.918 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: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -446.608693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.608693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.608693 (E_RNA) where: Base-Base interactions energy: -277.927 where: short stacking energy: -130.719 Base-Backbone interact. energy: 0.274 local terms energy: -168.956420 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -39.556 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -26.043 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: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -869.416810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.416810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.416810 (E_RNA) where: Base-Base interactions energy: -612.332 where: short stacking energy: -260.719 Base-Backbone interact. energy: -1.763 local terms energy: -255.321311 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -64.834 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: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -861.114392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.114392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.114392 (E_RNA) where: Base-Base interactions energy: -605.675 where: short stacking energy: -252.156 Base-Backbone interact. energy: -1.635 local terms energy: -253.803929 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -74.249 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: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -814.064637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.064637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.064637 (E_RNA) where: Base-Base interactions energy: -563.170 where: short stacking energy: -257.918 Base-Backbone interact. energy: -1.340 local terms energy: -249.554769 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -75.113 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: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -767.699252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.699252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.699252 (E_RNA) where: Base-Base interactions energy: -542.973 where: short stacking energy: -246.746 Base-Backbone interact. energy: -0.099 local terms energy: -224.627014 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -67.278 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: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -750.937867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.937867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.937867 (E_RNA) where: Base-Base interactions energy: -527.229 where: short stacking energy: -219.518 Base-Backbone interact. energy: -1.572 local terms energy: -222.136250 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -56.974 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: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -737.298045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.298045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.298045 (E_RNA) where: Base-Base interactions energy: -501.632 where: short stacking energy: -220.677 Base-Backbone interact. energy: -1.397 local terms energy: -234.269410 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -36.653 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: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -511.442484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.442484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.442484 (E_RNA) where: Base-Base interactions energy: -324.657 where: short stacking energy: -161.418 Base-Backbone interact. energy: -1.353 local terms energy: -185.432410 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -41.093 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: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -514.589192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.589192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.589192 (E_RNA) where: Base-Base interactions energy: -313.737 where: short stacking energy: -153.815 Base-Backbone interact. energy: -0.514 local terms energy: -200.338783 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -38.009 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: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -434.114879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.114879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.114879 (E_RNA) where: Base-Base interactions energy: -261.098 where: short stacking energy: -113.685 Base-Backbone interact. energy: -1.976 local terms energy: -171.040878 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -23.658 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: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -442.292204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.292204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.292204 (E_RNA) where: Base-Base interactions energy: -288.153 where: short stacking energy: -135.251 Base-Backbone interact. energy: -0.308 local terms energy: -153.830404 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -27.843 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: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -861.544120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.544120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.544120 (E_RNA) where: Base-Base interactions energy: -602.072 where: short stacking energy: -251.215 Base-Backbone interact. energy: -0.260 local terms energy: -259.211453 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -58.877 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -67.011 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: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -868.275472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.275472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.275472 (E_RNA) where: Base-Base interactions energy: -606.150 where: short stacking energy: -266.637 Base-Backbone interact. energy: -0.412 local terms energy: -261.712590 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -39.857 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: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -808.277655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.277655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.277655 (E_RNA) where: Base-Base interactions energy: -559.838 where: short stacking energy: -250.659 Base-Backbone interact. energy: -3.062 local terms energy: -245.377936 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -70.637 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: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -784.961818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.961818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.961818 (E_RNA) where: Base-Base interactions energy: -545.651 where: short stacking energy: -230.935 Base-Backbone interact. energy: 0.182 local terms energy: -239.493090 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -66.576 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: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -729.803359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.803359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.803359 (E_RNA) where: Base-Base interactions energy: -501.304 where: short stacking energy: -212.572 Base-Backbone interact. energy: -0.792 local terms energy: -227.706596 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -58.532 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: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -707.486626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.486626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.486626 (E_RNA) where: Base-Base interactions energy: -494.689 where: short stacking energy: -205.140 Base-Backbone interact. energy: 0.615 local terms energy: -213.412800 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -54.520 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: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -506.809180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.809180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.809180 (E_RNA) where: Base-Base interactions energy: -314.524 where: short stacking energy: -154.228 Base-Backbone interact. energy: 0.940 local terms energy: -193.224607 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -34.493 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: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -472.184471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.184471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.184471 (E_RNA) where: Base-Base interactions energy: -291.277 where: short stacking energy: -136.072 Base-Backbone interact. energy: 0.198 local terms energy: -181.105542 where: bonds (distance) C4'-P energy: -40.801 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -20.070 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: 315 Temperature: 1.300000 Total energy: -465.966024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.966024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.966024 (E_RNA) where: Base-Base interactions energy: -288.337 where: short stacking energy: -136.814 Base-Backbone interact. energy: -2.389 local terms energy: -175.240415 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -25.962 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: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -406.875893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.875893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.875893 (E_RNA) where: Base-Base interactions energy: -250.884 where: short stacking energy: -95.163 Base-Backbone interact. energy: 1.549 local terms energy: -157.540689 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -12.356 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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -876.213284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.213284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.213284 (E_RNA) where: Base-Base interactions energy: -606.375 where: short stacking energy: -253.456 Base-Backbone interact. energy: -0.590 local terms energy: -269.248403 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -58.538 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -73.862 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -858.200619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.200619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.200619 (E_RNA) where: Base-Base interactions energy: -602.485 where: short stacking energy: -266.866 Base-Backbone interact. energy: -0.806 local terms energy: -254.909262 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -53.948 flat angles P-C4'-P energy: -42.302 tors. eta vs tors. theta energy: -66.244 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: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -813.316533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.316533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.316533 (E_RNA) where: Base-Base interactions energy: -560.483 where: short stacking energy: -239.633 Base-Backbone interact. energy: -1.807 local terms energy: -251.026113 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -72.507 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: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -788.963771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.963771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.963771 (E_RNA) where: Base-Base interactions energy: -542.305 where: short stacking energy: -234.947 Base-Backbone interact. energy: -1.468 local terms energy: -245.190851 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -65.662 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: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -739.108253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.108253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.108253 (E_RNA) where: Base-Base interactions energy: -516.039 where: short stacking energy: -200.734 Base-Backbone interact. energy: -1.590 local terms energy: -221.479466 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -60.189 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: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -708.521513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.521513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.521513 (E_RNA) where: Base-Base interactions energy: -487.892 where: short stacking energy: -212.909 Base-Backbone interact. energy: 0.945 local terms energy: -221.574916 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -61.068 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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -525.660976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.660976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.660976 (E_RNA) where: Base-Base interactions energy: -333.172 where: short stacking energy: -155.599 Base-Backbone interact. energy: -1.066 local terms energy: -191.422919 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -30.845 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: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -470.629695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.629695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.629695 (E_RNA) where: Base-Base interactions energy: -290.175 where: short stacking energy: -139.015 Base-Backbone interact. energy: -0.238 local terms energy: -180.217122 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -29.610 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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -480.530595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.530595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.530595 (E_RNA) where: Base-Base interactions energy: -296.087 where: short stacking energy: -143.009 Base-Backbone interact. energy: -0.486 local terms energy: -183.957750 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -26.280 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: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -449.888134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.888134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.888134 (E_RNA) where: Base-Base interactions energy: -295.356 where: short stacking energy: -137.349 Base-Backbone interact. energy: -0.632 local terms energy: -153.900613 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -27.917 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: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -881.128859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.128859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.128859 (E_RNA) where: Base-Base interactions energy: -611.046 where: short stacking energy: -255.790 Base-Backbone interact. energy: -1.432 local terms energy: -268.650497 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -55.514 flat angles P-C4'-P energy: -43.659 tors. eta vs tors. theta energy: -70.584 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: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -853.932810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.932810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.932810 (E_RNA) where: Base-Base interactions energy: -597.048 where: short stacking energy: -269.680 Base-Backbone interact. energy: -0.318 local terms energy: -256.567487 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -74.438 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: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -815.963833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.963833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.963833 (E_RNA) where: Base-Base interactions energy: -559.049 where: short stacking energy: -256.581 Base-Backbone interact. energy: -0.356 local terms energy: -256.558870 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -73.336 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: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -783.549677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.549677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.549677 (E_RNA) where: Base-Base interactions energy: -536.654 where: short stacking energy: -220.257 Base-Backbone interact. energy: -1.541 local terms energy: -245.354951 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -32.085 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: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -762.433816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.433816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.433816 (E_RNA) where: Base-Base interactions energy: -526.488 where: short stacking energy: -221.951 Base-Backbone interact. energy: -0.903 local terms energy: -235.042695 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -60.803 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: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -688.800209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.800209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.800209 (E_RNA) where: Base-Base interactions energy: -484.209 where: short stacking energy: -209.851 Base-Backbone interact. energy: 0.045 local terms energy: -204.636429 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -55.500 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: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -531.508298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.508298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.508298 (E_RNA) where: Base-Base interactions energy: -335.762 where: short stacking energy: -177.264 Base-Backbone interact. energy: -1.099 local terms energy: -194.647523 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -41.893 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: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -487.098561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.098561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.098561 (E_RNA) where: Base-Base interactions energy: -305.341 where: short stacking energy: -138.010 Base-Backbone interact. energy: 3.609 local terms energy: -185.366771 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -30.077 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: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -473.917920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.917920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.917920 (E_RNA) where: Base-Base interactions energy: -299.656 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.358 local terms energy: -173.904185 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -41.986 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -30.067 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: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -369.395725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.395725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.395725 (E_RNA) where: Base-Base interactions energy: -208.473 where: short stacking energy: -94.957 Base-Backbone interact. energy: -0.914 local terms energy: -160.008963 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -9.835 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: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -883.637263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.637263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.637263 (E_RNA) where: Base-Base interactions energy: -625.316 where: short stacking energy: -261.615 Base-Backbone interact. energy: -1.319 local terms energy: -257.003032 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -79.156 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: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -866.438782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.438782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.438782 (E_RNA) where: Base-Base interactions energy: -615.719 where: short stacking energy: -266.104 Base-Backbone interact. energy: 0.604 local terms energy: -251.323974 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -72.960 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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -780.841101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.841101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.841101 (E_RNA) where: Base-Base interactions energy: -527.756 where: short stacking energy: -233.357 Base-Backbone interact. energy: -1.045 local terms energy: -252.040328 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -64.152 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: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -787.876170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.876170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.876170 (E_RNA) where: Base-Base interactions energy: -547.164 where: short stacking energy: -238.310 Base-Backbone interact. energy: -0.968 local terms energy: -239.744035 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -42.366 tors. eta vs tors. theta energy: -66.876 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: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -731.787741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.787741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.787741 (E_RNA) where: Base-Base interactions energy: -501.442 where: short stacking energy: -207.076 Base-Backbone interact. energy: 1.439 local terms energy: -231.784362 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -48.722 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -51.740 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: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -728.107923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.107923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.107923 (E_RNA) where: Base-Base interactions energy: -502.610 where: short stacking energy: -222.041 Base-Backbone interact. energy: -0.898 local terms energy: -224.600100 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -61.010 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: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -479.880743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.880743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.880743 (E_RNA) where: Base-Base interactions energy: -299.118 where: short stacking energy: -158.101 Base-Backbone interact. energy: 0.102 local terms energy: -180.864324 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -28.626 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: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -472.189077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.189077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.189077 (E_RNA) where: Base-Base interactions energy: -296.787 where: short stacking energy: -170.689 Base-Backbone interact. energy: -1.067 local terms energy: -174.335581 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -39.724 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: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -467.620223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.620223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.620223 (E_RNA) where: Base-Base interactions energy: -287.625 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.702 local terms energy: -179.293836 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -37.173 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: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -371.958832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.958832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.958832 (E_RNA) where: Base-Base interactions energy: -205.972 where: short stacking energy: -102.884 Base-Backbone interact. energy: 1.253 local terms energy: -167.239909 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -15.260 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: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -892.363404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.363404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.363404 (E_RNA) where: Base-Base interactions energy: -619.339 where: short stacking energy: -268.692 Base-Backbone interact. energy: -0.315 local terms energy: -272.709010 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -39.335 tors. eta vs tors. theta energy: -80.106 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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -839.423179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.423179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.423179 (E_RNA) where: Base-Base interactions energy: -604.015 where: short stacking energy: -239.235 Base-Backbone interact. energy: 1.931 local terms energy: -237.339907 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -68.921 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -833.283933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.283933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.283933 (E_RNA) where: Base-Base interactions energy: -564.401 where: short stacking energy: -256.385 Base-Backbone interact. energy: -0.747 local terms energy: -268.135728 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -56.988 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -71.360 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: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -749.969107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.969107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.969107 (E_RNA) where: Base-Base interactions energy: -524.295 where: short stacking energy: -209.009 Base-Backbone interact. energy: 0.827 local terms energy: -226.500794 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -57.229 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: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -783.774666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.774666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.774666 (E_RNA) where: Base-Base interactions energy: -533.219 where: short stacking energy: -219.155 Base-Backbone interact. energy: -1.412 local terms energy: -249.143481 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -70.737 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: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -718.503747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.503747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.503747 (E_RNA) where: Base-Base interactions energy: -498.749 where: short stacking energy: -217.529 Base-Backbone interact. energy: -0.234 local terms energy: -219.521000 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -60.045 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -495.677487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.677487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.677487 (E_RNA) where: Base-Base interactions energy: -313.474 where: short stacking energy: -135.103 Base-Backbone interact. energy: -3.059 local terms energy: -179.144926 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -29.049 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: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -471.570676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.570676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.570676 (E_RNA) where: Base-Base interactions energy: -288.104 where: short stacking energy: -133.740 Base-Backbone interact. energy: 0.261 local terms energy: -183.728325 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -25.941 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: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -465.629723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.629723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.629723 (E_RNA) where: Base-Base interactions energy: -273.593 where: short stacking energy: -131.629 Base-Backbone interact. energy: -0.970 local terms energy: -191.066980 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -28.523 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: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -421.294443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.294443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.294443 (E_RNA) where: Base-Base interactions energy: -244.347 where: short stacking energy: -126.253 Base-Backbone interact. energy: -0.211 local terms energy: -176.736030 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -26.366 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: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -886.284176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.284176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.284176 (E_RNA) where: Base-Base interactions energy: -615.747 where: short stacking energy: -252.323 Base-Backbone interact. energy: -0.971 local terms energy: -269.566789 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -77.269 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -839.398623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.398623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.398623 (E_RNA) where: Base-Base interactions energy: -583.812 where: short stacking energy: -245.676 Base-Backbone interact. energy: 0.237 local terms energy: -255.823300 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -55.442 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -71.961 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: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -817.611266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.611266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.611266 (E_RNA) where: Base-Base interactions energy: -577.009 where: short stacking energy: -251.412 Base-Backbone interact. energy: -0.986 local terms energy: -239.616047 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -67.160 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: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -748.807810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.807810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.807810 (E_RNA) where: Base-Base interactions energy: -516.690 where: short stacking energy: -215.308 Base-Backbone interact. energy: 1.387 local terms energy: -233.504642 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -55.945 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: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -732.113692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.113692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.113692 (E_RNA) where: Base-Base interactions energy: -527.024 where: short stacking energy: -213.540 Base-Backbone interact. energy: -0.574 local terms energy: -204.515745 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -52.361 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: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -738.617986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.617986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.617986 (E_RNA) where: Base-Base interactions energy: -493.482 where: short stacking energy: -220.307 Base-Backbone interact. energy: -1.836 local terms energy: -243.299974 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -65.234 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: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -495.082305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.082305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.082305 (E_RNA) where: Base-Base interactions energy: -316.283 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.577 local terms energy: -178.222772 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -34.177 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: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -490.919816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.919816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.919816 (E_RNA) where: Base-Base interactions energy: -301.597 where: short stacking energy: -149.189 Base-Backbone interact. energy: -1.003 local terms energy: -188.319982 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -29.816 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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -479.097635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.097635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.097635 (E_RNA) where: Base-Base interactions energy: -307.339 where: short stacking energy: -139.840 Base-Backbone interact. energy: -1.934 local terms energy: -169.824795 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -22.347 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: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -423.905829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.905829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.905829 (E_RNA) where: Base-Base interactions energy: -270.063 where: short stacking energy: -121.466 Base-Backbone interact. energy: -0.655 local terms energy: -153.187853 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -23.222 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: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -891.922975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.922975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.922975 (E_RNA) where: Base-Base interactions energy: -623.233 where: short stacking energy: -260.965 Base-Backbone interact. energy: -0.368 local terms energy: -268.321928 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -83.190 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: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -854.608471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.608471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.608471 (E_RNA) where: Base-Base interactions energy: -597.869 where: short stacking energy: -249.731 Base-Backbone interact. energy: -1.920 local terms energy: -254.818760 where: bonds (distance) C4'-P energy: -47.386 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -60.700 flat angles P-C4'-P energy: -31.539 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: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -828.858433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.858433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.858433 (E_RNA) where: Base-Base interactions energy: -584.038 where: short stacking energy: -248.971 Base-Backbone interact. energy: -0.280 local terms energy: -244.540753 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -52.950 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -69.921 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: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -795.439492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.439492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.439492 (E_RNA) where: Base-Base interactions energy: -558.365 where: short stacking energy: -229.278 Base-Backbone interact. energy: -0.437 local terms energy: -236.637174 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -55.451 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -59.057 Dist. restrs. and SS energy: 0.000 (S_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: 321 Temperature: 1.100000 Total energy: -741.052332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.052332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.052332 (E_RNA) where: Base-Base interactions energy: -519.990 where: short stacking energy: -215.572 Base-Backbone interact. energy: 0.283 local terms energy: -221.345880 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -55.961 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: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -749.729790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.729790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.729790 (E_RNA) where: Base-Base interactions energy: -519.026 where: short stacking energy: -224.420 Base-Backbone interact. energy: -0.888 local terms energy: -229.814939 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -68.828 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: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -501.689250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.689250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.689250 (E_RNA) where: Base-Base interactions energy: -305.065 where: short stacking energy: -154.334 Base-Backbone interact. energy: -1.850 local terms energy: -194.774167 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -34.415 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: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -453.719303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.719303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.719303 (E_RNA) where: Base-Base interactions energy: -257.710 where: short stacking energy: -110.326 Base-Backbone interact. energy: -0.514 local terms energy: -195.494668 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -23.424 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: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -463.663852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.663852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.663852 (E_RNA) where: Base-Base interactions energy: -285.942 where: short stacking energy: -133.054 Base-Backbone interact. energy: -1.071 local terms energy: -176.650594 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -52.077 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -27.873 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: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -419.016614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.016614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.016614 (E_RNA) where: Base-Base interactions energy: -253.516 where: short stacking energy: -120.593 Base-Backbone interact. energy: -0.735 local terms energy: -164.765876 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -19.929 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: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -887.758935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.758935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.758935 (E_RNA) where: Base-Base interactions energy: -610.909 where: short stacking energy: -262.996 Base-Backbone interact. energy: -0.077 local terms energy: -276.773490 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -79.617 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: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -844.198121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.198121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.198121 (E_RNA) where: Base-Base interactions energy: -597.193 where: short stacking energy: -243.048 Base-Backbone interact. energy: -0.651 local terms energy: -246.354506 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -69.277 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: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -813.035186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.035186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.035186 (E_RNA) where: Base-Base interactions energy: -550.814 where: short stacking energy: -239.396 Base-Backbone interact. energy: -2.121 local terms energy: -260.100314 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -78.747 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: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -784.648298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.648298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.648298 (E_RNA) where: Base-Base interactions energy: -543.332 where: short stacking energy: -222.641 Base-Backbone interact. energy: 0.645 local terms energy: -241.961198 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -64.112 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: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -735.112226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.112226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.112226 (E_RNA) where: Base-Base interactions energy: -499.750 where: short stacking energy: -214.651 Base-Backbone interact. energy: -0.697 local terms energy: -234.664947 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -61.330 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: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -731.483244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.483244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.483244 (E_RNA) where: Base-Base interactions energy: -512.945 where: short stacking energy: -221.392 Base-Backbone interact. energy: 1.175 local terms energy: -219.714208 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -28.451 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: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -496.436654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.436654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.436654 (E_RNA) where: Base-Base interactions energy: -303.652 where: short stacking energy: -157.289 Base-Backbone interact. energy: -1.163 local terms energy: -191.621409 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -33.325 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: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -444.716777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.716777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.716777 (E_RNA) where: Base-Base interactions energy: -274.784 where: short stacking energy: -120.549 Base-Backbone interact. energy: -2.096 local terms energy: -167.836194 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -28.620 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: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -434.214566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.214566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.214566 (E_RNA) where: Base-Base interactions energy: -279.772 where: short stacking energy: -125.000 Base-Backbone interact. energy: -1.023 local terms energy: -153.419736 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -17.139 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: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -428.389248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.389248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.389248 (E_RNA) where: Base-Base interactions energy: -272.271 where: short stacking energy: -124.572 Base-Backbone interact. energy: -0.845 local terms energy: -155.273031 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -16.422 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: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -896.782411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.782411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.782411 (E_RNA) where: Base-Base interactions energy: -623.556 where: short stacking energy: -279.200 Base-Backbone interact. energy: -0.368 local terms energy: -272.858368 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -53.723 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -82.472 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: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -839.708701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.708701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.708701 (E_RNA) where: Base-Base interactions energy: -579.569 where: short stacking energy: -228.785 Base-Backbone interact. energy: 0.150 local terms energy: -260.289628 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -65.106 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -783.477721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.477721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.477721 (E_RNA) where: Base-Base interactions energy: -555.048 where: short stacking energy: -230.603 Base-Backbone interact. energy: -1.844 local terms energy: -226.585657 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -66.952 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: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -771.220543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.220543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.220543 (E_RNA) where: Base-Base interactions energy: -543.010 where: short stacking energy: -245.625 Base-Backbone interact. energy: -0.717 local terms energy: -227.493713 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -54.283 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -70.377 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: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -781.855126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.855126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.855126 (E_RNA) where: Base-Base interactions energy: -550.531 where: short stacking energy: -221.839 Base-Backbone interact. energy: 2.765 local terms energy: -234.089373 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -62.521 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: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -700.137850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.137850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.137850 (E_RNA) where: Base-Base interactions energy: -479.107 where: short stacking energy: -206.608 Base-Backbone interact. energy: 1.691 local terms energy: -222.721614 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -57.334 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: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -466.646715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.646715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.646715 (E_RNA) where: Base-Base interactions energy: -273.394 where: short stacking energy: -145.001 Base-Backbone interact. energy: -1.278 local terms energy: -191.975128 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -31.261 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: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -462.862554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.862554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.862554 (E_RNA) where: Base-Base interactions energy: -286.058 where: short stacking energy: -143.310 Base-Backbone interact. energy: -1.521 local terms energy: -175.283300 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -24.014 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: 323 Temperature: 1.300000 Total energy: -447.758214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.758214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.758214 (E_RNA) where: Base-Base interactions energy: -297.297 where: short stacking energy: -138.405 Base-Backbone interact. energy: 1.326 local terms energy: -151.787078 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -17.593 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: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -419.368916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.368916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.368916 (E_RNA) where: Base-Base interactions energy: -246.057 where: short stacking energy: -114.533 Base-Backbone interact. energy: 1.446 local terms energy: -174.758095 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -24.844 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: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -881.188283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.188283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.188283 (E_RNA) where: Base-Base interactions energy: -614.095 where: short stacking energy: -266.232 Base-Backbone interact. energy: -1.975 local terms energy: -265.118421 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -79.210 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: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -851.642944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.642944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.642944 (E_RNA) where: Base-Base interactions energy: -602.224 where: short stacking energy: -236.426 Base-Backbone interact. energy: -2.582 local terms energy: -246.837377 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -68.821 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: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -788.115178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.115178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.115178 (E_RNA) where: Base-Base interactions energy: -536.823 where: short stacking energy: -228.900 Base-Backbone interact. energy: -0.926 local terms energy: -250.366151 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -59.537 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -66.939 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: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -801.971049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.971049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.971049 (E_RNA) where: Base-Base interactions energy: -549.866 where: short stacking energy: -244.625 Base-Backbone interact. energy: -0.081 local terms energy: -252.024495 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -73.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -748.888590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.888590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.888590 (E_RNA) where: Base-Base interactions energy: -531.960 where: short stacking energy: -221.118 Base-Backbone interact. energy: -0.821 local terms energy: -216.107129 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -65.430 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: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -715.289980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.289980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.289980 (E_RNA) where: Base-Base interactions energy: -495.977 where: short stacking energy: -226.434 Base-Backbone interact. energy: 0.299 local terms energy: -219.611659 where: bonds (distance) C4'-P energy: -34.493 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -65.069 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: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -493.723682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.723682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.723682 (E_RNA) where: Base-Base interactions energy: -309.560 where: short stacking energy: -149.415 Base-Backbone interact. energy: -1.276 local terms energy: -182.887375 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -29.870 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: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -458.643947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.643947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.643947 (E_RNA) where: Base-Base interactions energy: -282.660 where: short stacking energy: -125.685 Base-Backbone interact. energy: 1.284 local terms energy: -177.268543 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -25.975 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: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -467.320989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.320989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.320989 (E_RNA) where: Base-Base interactions energy: -307.492 where: short stacking energy: -143.374 Base-Backbone interact. energy: -0.638 local terms energy: -159.191883 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -24.068 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: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -381.411769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.411769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.411769 (E_RNA) where: Base-Base interactions energy: -220.972 where: short stacking energy: -99.200 Base-Backbone interact. energy: 0.015 local terms energy: -160.454545 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -21.367 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: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -881.962945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.962945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.962945 (E_RNA) where: Base-Base interactions energy: -613.734 where: short stacking energy: -268.984 Base-Backbone interact. energy: -0.051 local terms energy: -268.178103 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -54.035 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -80.666 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: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -827.502458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.502458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.502458 (E_RNA) where: Base-Base interactions energy: -573.563 where: short stacking energy: -237.046 Base-Backbone interact. energy: -0.919 local terms energy: -253.020449 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -55.818 flat angles P-C4'-P energy: -31.698 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: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -837.525302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.525302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.525302 (E_RNA) where: Base-Base interactions energy: -588.779 where: short stacking energy: -249.016 Base-Backbone interact. energy: -0.324 local terms energy: -248.422266 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -65.247 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: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -766.856711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.856711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.856711 (E_RNA) where: Base-Base interactions energy: -533.447 where: short stacking energy: -212.067 Base-Backbone interact. energy: -0.738 local terms energy: -232.672197 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -60.215 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: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -758.860695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.860695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.860695 (E_RNA) where: Base-Base interactions energy: -523.034 where: short stacking energy: -231.596 Base-Backbone interact. energy: -0.956 local terms energy: -234.870480 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -67.318 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: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -729.340146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.340146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.340146 (E_RNA) where: Base-Base interactions energy: -509.884 where: short stacking energy: -227.537 Base-Backbone interact. energy: -1.533 local terms energy: -217.922896 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -60.268 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: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -468.844993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.844993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.844993 (E_RNA) where: Base-Base interactions energy: -277.949 where: short stacking energy: -139.023 Base-Backbone interact. energy: 0.007 local terms energy: -190.903605 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -23.067 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: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -491.141291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.141291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.141291 (E_RNA) where: Base-Base interactions energy: -312.080 where: short stacking energy: -140.318 Base-Backbone interact. energy: 0.024 local terms energy: -179.085500 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -27.213 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: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -456.804327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.804327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.804327 (E_RNA) where: Base-Base interactions energy: -280.670 where: short stacking energy: -135.146 Base-Backbone interact. energy: -2.164 local terms energy: -173.970788 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -25.139 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: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -364.677191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.677191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.677191 (E_RNA) where: Base-Base interactions energy: -204.049 where: short stacking energy: -98.474 Base-Backbone interact. energy: -0.088 local terms energy: -160.540351 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -7.238 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: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -876.905256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.905256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.905256 (E_RNA) where: Base-Base interactions energy: -595.050 where: short stacking energy: -262.610 Base-Backbone interact. energy: -0.540 local terms energy: -281.315292 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -78.873 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: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -831.706498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.706498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.706498 (E_RNA) where: Base-Base interactions energy: -574.633 where: short stacking energy: -256.361 Base-Backbone interact. energy: -0.203 local terms energy: -256.869914 where: bonds (distance) C4'-P energy: -53.856 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -68.909 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: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -823.225358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.225358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.225358 (E_RNA) where: Base-Base interactions energy: -559.261 where: short stacking energy: -221.989 Base-Backbone interact. energy: -1.321 local terms energy: -262.643530 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -36.504 tors. eta vs tors. theta energy: -71.855 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: 326 Temperature: 1.050000 Total energy: -763.234414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.234414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.234414 (E_RNA) where: Base-Base interactions energy: -533.133 where: short stacking energy: -245.572 Base-Backbone interact. energy: -0.812 local terms energy: -229.288954 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -66.868 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: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -742.445886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.445886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.445886 (E_RNA) where: Base-Base interactions energy: -515.796 where: short stacking energy: -238.422 Base-Backbone interact. energy: 0.845 local terms energy: -227.495174 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -64.801 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: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -709.014155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.014155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.014155 (E_RNA) where: Base-Base interactions energy: -489.666 where: short stacking energy: -217.937 Base-Backbone interact. energy: -1.930 local terms energy: -217.418190 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -63.950 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: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -449.963884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.963884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.963884 (E_RNA) where: Base-Base interactions energy: -268.676 where: short stacking energy: -137.708 Base-Backbone interact. energy: -0.415 local terms energy: -180.872866 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -34.398 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: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -454.319831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.319831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.319831 (E_RNA) where: Base-Base interactions energy: -284.181 where: short stacking energy: -126.466 Base-Backbone interact. energy: 1.839 local terms energy: -171.977582 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -13.357 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: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -430.533603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.533603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.533603 (E_RNA) where: Base-Base interactions energy: -260.322 where: short stacking energy: -140.344 Base-Backbone interact. energy: 1.274 local terms energy: -171.485683 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -27.113 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: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -369.398905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.398905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.398905 (E_RNA) where: Base-Base interactions energy: -212.971 where: short stacking energy: -97.815 Base-Backbone interact. energy: -2.767 local terms energy: -153.660719 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -12.338 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: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -885.941651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.941651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.941651 (E_RNA) where: Base-Base interactions energy: -616.394 where: short stacking energy: -268.830 Base-Backbone interact. energy: -1.477 local terms energy: -268.071372 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -59.254 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -76.102 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: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -845.653371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.653371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.653371 (E_RNA) where: Base-Base interactions energy: -594.016 where: short stacking energy: -239.743 Base-Backbone interact. energy: -1.586 local terms energy: -250.051362 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -69.880 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: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -797.342665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.342665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.342665 (E_RNA) where: Base-Base interactions energy: -550.390 where: short stacking energy: -250.951 Base-Backbone interact. energy: -0.289 local terms energy: -246.663550 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -55.568 flat angles P-C4'-P energy: -38.463 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: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -775.625654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.625654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.625654 (E_RNA) where: Base-Base interactions energy: -535.145 where: short stacking energy: -236.526 Base-Backbone interact. energy: -0.638 local terms energy: -239.841786 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -70.185 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: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -756.696715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.696715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.696715 (E_RNA) where: Base-Base interactions energy: -512.771 where: short stacking energy: -228.199 Base-Backbone interact. energy: -0.394 local terms energy: -243.532608 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -65.002 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: 327 Temperature: 1.150000 Total energy: -697.710409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.710409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.710409 (E_RNA) where: Base-Base interactions energy: -482.062 where: short stacking energy: -215.322 Base-Backbone interact. energy: 0.050 local terms energy: -215.698513 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -50.196 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: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -479.542750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.542750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.542750 (E_RNA) where: Base-Base interactions energy: -285.496 where: short stacking energy: -134.391 Base-Backbone interact. energy: -0.288 local terms energy: -193.758205 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -29.548 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: 327 Temperature: 1.250000 Total energy: -452.685243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.685243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.685243 (E_RNA) where: Base-Base interactions energy: -287.690 where: short stacking energy: -106.607 Base-Backbone interact. energy: -1.455 local terms energy: -163.540910 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -11.600 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: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -431.115349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.115349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.115349 (E_RNA) where: Base-Base interactions energy: -256.005 where: short stacking energy: -135.392 Base-Backbone interact. energy: -0.119 local terms energy: -174.990811 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -23.080 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: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -429.841664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.841664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.841664 (E_RNA) where: Base-Base interactions energy: -264.425 where: short stacking energy: -118.889 Base-Backbone interact. energy: -2.325 local terms energy: -163.092178 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -22.854 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: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -890.750292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.750292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.750292 (E_RNA) where: Base-Base interactions energy: -622.405 where: short stacking energy: -262.257 Base-Backbone interact. energy: -1.349 local terms energy: -266.995649 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -77.361 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: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -849.867780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.867780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.867780 (E_RNA) where: Base-Base interactions energy: -599.415 where: short stacking energy: -237.157 Base-Backbone interact. energy: -1.976 local terms energy: -248.475992 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -70.827 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: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -804.146843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.146843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.146843 (E_RNA) where: Base-Base interactions energy: -531.817 where: short stacking energy: -256.661 Base-Backbone interact. energy: 0.110 local terms energy: -272.439325 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -40.928 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: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -777.690422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.690422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.690422 (E_RNA) where: Base-Base interactions energy: -540.694 where: short stacking energy: -213.382 Base-Backbone interact. energy: -1.237 local terms energy: -235.759911 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -58.374 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: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -750.680863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.680863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.680863 (E_RNA) where: Base-Base interactions energy: -523.546 where: short stacking energy: -215.221 Base-Backbone interact. energy: 1.029 local terms energy: -228.163777 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -58.792 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: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -732.331177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.331177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.331177 (E_RNA) where: Base-Base interactions energy: -495.836 where: short stacking energy: -209.729 Base-Backbone interact. energy: -1.044 local terms energy: -235.450766 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -31.990 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: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -498.958086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.958086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.958086 (E_RNA) where: Base-Base interactions energy: -304.031 where: short stacking energy: -154.380 Base-Backbone interact. energy: -0.920 local terms energy: -194.007447 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -31.105 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: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -482.573848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.573848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.573848 (E_RNA) where: Base-Base interactions energy: -305.704 where: short stacking energy: -150.730 Base-Backbone interact. energy: -0.974 local terms energy: -175.895783 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -25.264 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: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -426.973761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.973761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.973761 (E_RNA) where: Base-Base interactions energy: -278.374 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.172 local terms energy: -148.427141 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -26.455 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: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -417.124449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.124449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.124449 (E_RNA) where: Base-Base interactions energy: -255.638 where: short stacking energy: -119.300 Base-Backbone interact. energy: -0.969 local terms energy: -160.517715 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -16.419 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: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -887.348445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.348445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.348445 (E_RNA) where: Base-Base interactions energy: -624.309 where: short stacking energy: -266.336 Base-Backbone interact. energy: -3.496 local terms energy: -259.542932 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -78.809 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: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -855.668441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.668441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.668441 (E_RNA) where: Base-Base interactions energy: -598.190 where: short stacking energy: -243.114 Base-Backbone interact. energy: 1.237 local terms energy: -258.715856 where: bonds (distance) C4'-P energy: -53.666 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -65.823 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: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -809.713497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.713497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.713497 (E_RNA) where: Base-Base interactions energy: -562.908 where: short stacking energy: -255.470 Base-Backbone interact. energy: -1.689 local terms energy: -245.116309 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -69.037 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: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -763.528370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.528370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.528370 (E_RNA) where: Base-Base interactions energy: -527.311 where: short stacking energy: -201.239 Base-Backbone interact. energy: 0.080 local terms energy: -236.298075 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -60.143 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: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -759.150924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.150924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.150924 (E_RNA) where: Base-Base interactions energy: -518.225 where: short stacking energy: -222.344 Base-Backbone interact. energy: -1.315 local terms energy: -239.610947 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -64.971 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: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -718.503592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.503592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.503592 (E_RNA) where: Base-Base interactions energy: -491.194 where: short stacking energy: -208.148 Base-Backbone interact. energy: -0.926 local terms energy: -226.383594 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -56.611 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: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -496.880170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.880170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.880170 (E_RNA) where: Base-Base interactions energy: -305.573 where: short stacking energy: -133.802 Base-Backbone interact. energy: -1.047 local terms energy: -190.259638 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -26.371 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -464.419638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.419638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.419638 (E_RNA) where: Base-Base interactions energy: -290.371 where: short stacking energy: -141.036 Base-Backbone interact. energy: -0.401 local terms energy: -173.648094 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -23.106 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: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -439.761486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.761486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.761486 (E_RNA) where: Base-Base interactions energy: -289.023 where: short stacking energy: -133.711 Base-Backbone interact. energy: -1.275 local terms energy: -149.463718 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -15.867 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: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -427.216277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.216277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.216277 (E_RNA) where: Base-Base interactions energy: -264.883 where: short stacking energy: -126.510 Base-Backbone interact. energy: -0.107 local terms energy: -162.226728 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -23.469 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: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -878.947325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.947325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.947325 (E_RNA) where: Base-Base interactions energy: -601.136 where: short stacking energy: -253.414 Base-Backbone interact. energy: -1.754 local terms energy: -276.057452 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -73.683 Dist. restrs. and SS energy: 0.000 (S_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: 330 Temperature: 0.950000 Total energy: -844.670186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.670186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.670186 (E_RNA) where: Base-Base interactions energy: -582.040 where: short stacking energy: -245.983 Base-Backbone interact. energy: -1.705 local terms energy: -260.924605 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -53.827 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -77.435 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: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -815.612301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.612301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.612301 (E_RNA) where: Base-Base interactions energy: -572.340 where: short stacking energy: -243.719 Base-Backbone interact. energy: 0.496 local terms energy: -243.768209 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -64.540 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: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -785.130919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.130919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.130919 (E_RNA) where: Base-Base interactions energy: -538.743 where: short stacking energy: -241.689 Base-Backbone interact. energy: -0.736 local terms energy: -245.651677 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -68.387 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: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -748.545033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.545033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.545033 (E_RNA) where: Base-Base interactions energy: -529.432 where: short stacking energy: -223.558 Base-Backbone interact. energy: -0.484 local terms energy: -218.629763 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -60.435 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: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -715.001557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.001557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.001557 (E_RNA) where: Base-Base interactions energy: -485.969 where: short stacking energy: -203.707 Base-Backbone interact. energy: -2.302 local terms energy: -226.729969 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -58.377 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -492.327969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.327969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.327969 (E_RNA) where: Base-Base interactions energy: -307.668 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.419 local terms energy: -184.241571 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -36.847 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: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -448.149608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.149608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.149608 (E_RNA) where: Base-Base interactions energy: -299.545 where: short stacking energy: -138.004 Base-Backbone interact. energy: 4.346 local terms energy: -152.951074 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -19.386 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: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -433.664906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.664906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.664906 (E_RNA) where: Base-Base interactions energy: -265.396 where: short stacking energy: -147.990 Base-Backbone interact. energy: -1.013 local terms energy: -167.255953 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -29.605 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: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -404.513099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.513099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.513099 (E_RNA) where: Base-Base interactions energy: -246.305 where: short stacking energy: -125.138 Base-Backbone interact. energy: -0.144 local terms energy: -158.064261 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -23.513 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: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -883.021209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.021209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.021209 (E_RNA) where: Base-Base interactions energy: -618.454 where: short stacking energy: -260.220 Base-Backbone interact. energy: -1.364 local terms energy: -263.203084 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -79.429 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: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -830.819786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.819786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.819786 (E_RNA) where: Base-Base interactions energy: -585.378 where: short stacking energy: -234.522 Base-Backbone interact. energy: 0.019 local terms energy: -245.460922 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -65.540 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: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -843.569638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.569638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.569638 (E_RNA) where: Base-Base interactions energy: -584.057 where: short stacking energy: -254.581 Base-Backbone interact. energy: 0.102 local terms energy: -259.614030 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -76.564 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: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -799.585656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.585656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.585656 (E_RNA) where: Base-Base interactions energy: -544.116 where: short stacking energy: -240.733 Base-Backbone interact. energy: -0.566 local terms energy: -254.904234 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -73.015 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: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -736.286386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.286386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.286386 (E_RNA) where: Base-Base interactions energy: -503.366 where: short stacking energy: -204.564 Base-Backbone interact. energy: -1.206 local terms energy: -231.714496 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -61.152 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: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -694.165712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.165712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.165712 (E_RNA) where: Base-Base interactions energy: -493.228 where: short stacking energy: -219.960 Base-Backbone interact. energy: 0.200 local terms energy: -201.137755 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -31.959 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: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -497.585774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.585774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.585774 (E_RNA) where: Base-Base interactions energy: -313.377 where: short stacking energy: -163.314 Base-Backbone interact. energy: 3.791 local terms energy: -187.999659 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -41.676 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: 331 Temperature: 1.250000 Total energy: -447.914715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.914715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.914715 (E_RNA) where: Base-Base interactions energy: -283.238 where: short stacking energy: -127.086 Base-Backbone interact. energy: -0.482 local terms energy: -164.194422 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -25.550 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: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -419.320373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.320373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.320373 (E_RNA) where: Base-Base interactions energy: -264.226 where: short stacking energy: -130.518 Base-Backbone interact. energy: -0.571 local terms energy: -154.523593 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -21.266 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: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -386.004677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.004677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.004677 (E_RNA) where: Base-Base interactions energy: -247.149 where: short stacking energy: -120.372 Base-Backbone interact. energy: -1.411 local terms energy: -137.444130 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -15.167 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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -883.765124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.765124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.765124 (E_RNA) where: Base-Base interactions energy: -621.312 where: short stacking energy: -252.536 Base-Backbone interact. energy: -1.836 local terms energy: -260.617047 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -57.261 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -73.703 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: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -837.575951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.575951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.575951 (E_RNA) where: Base-Base interactions energy: -596.701 where: short stacking energy: -243.805 Base-Backbone interact. energy: -0.787 local terms energy: -240.087563 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -48.764 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -67.837 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: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -837.119369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.119369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.119369 (E_RNA) where: Base-Base interactions energy: -585.572 where: short stacking energy: -253.537 Base-Backbone interact. energy: 1.168 local terms energy: -252.715559 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -76.936 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: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -810.483263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.483263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.483263 (E_RNA) where: Base-Base interactions energy: -557.480 where: short stacking energy: -256.995 Base-Backbone interact. energy: -1.409 local terms energy: -251.594381 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -70.470 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: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -747.119846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.119846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.119846 (E_RNA) where: Base-Base interactions energy: -524.481 where: short stacking energy: -220.207 Base-Backbone interact. energy: -0.148 local terms energy: -222.491504 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -55.097 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: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -698.662123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.662123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.662123 (E_RNA) where: Base-Base interactions energy: -481.246 where: short stacking energy: -207.927 Base-Backbone interact. energy: 2.364 local terms energy: -219.779540 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -55.809 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: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -522.201679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.201679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.201679 (E_RNA) where: Base-Base interactions energy: -314.732 where: short stacking energy: -158.199 Base-Backbone interact. energy: 1.104 local terms energy: -208.573123 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -40.956 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: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -472.602718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.602718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.602718 (E_RNA) where: Base-Base interactions energy: -296.392 where: short stacking energy: -140.005 Base-Backbone interact. energy: -0.068 local terms energy: -176.142164 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -28.371 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: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -430.229018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.229018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.229018 (E_RNA) where: Base-Base interactions energy: -258.911 where: short stacking energy: -126.805 Base-Backbone interact. energy: -2.382 local terms energy: -168.936017 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -21.108 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: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -397.496465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.496465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.496465 (E_RNA) where: Base-Base interactions energy: -242.216 where: short stacking energy: -119.574 Base-Backbone interact. energy: -1.239 local terms energy: -154.041894 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -36.502 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -25.689 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: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -891.267656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.267656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.267656 (E_RNA) where: Base-Base interactions energy: -633.231 where: short stacking energy: -254.155 Base-Backbone interact. energy: -0.432 local terms energy: -257.604362 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -75.177 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: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -835.649787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.649787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.649787 (E_RNA) where: Base-Base interactions energy: -574.056 where: short stacking energy: -248.630 Base-Backbone interact. energy: -1.278 local terms energy: -260.316044 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -68.473 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: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -838.401539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.401539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.401539 (E_RNA) where: Base-Base interactions energy: -594.947 where: short stacking energy: -233.252 Base-Backbone interact. energy: -0.060 local terms energy: -243.394572 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -26.097 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: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -797.292810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.292810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.292810 (E_RNA) where: Base-Base interactions energy: -542.107 where: short stacking energy: -231.596 Base-Backbone interact. energy: 0.823 local terms energy: -256.009370 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -69.878 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -751.235419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.235419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.235419 (E_RNA) where: Base-Base interactions energy: -523.568 where: short stacking energy: -227.997 Base-Backbone interact. energy: -0.509 local terms energy: -227.158404 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -35.318 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: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -722.202518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.202518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.202518 (E_RNA) where: Base-Base interactions energy: -481.761 where: short stacking energy: -204.556 Base-Backbone interact. energy: -1.033 local terms energy: -239.408511 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -59.942 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: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -488.227174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.227174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.227174 (E_RNA) where: Base-Base interactions energy: -296.780 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.010 local terms energy: -191.437615 where: bonds (distance) C4'-P energy: -34.168 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -37.950 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: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -462.207958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.207958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.207958 (E_RNA) where: Base-Base interactions energy: -286.507 where: short stacking energy: -138.869 Base-Backbone interact. energy: 0.131 local terms energy: -175.831781 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -35.544 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -490.556001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.556001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.556001 (E_RNA) where: Base-Base interactions energy: -326.640 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.314 local terms energy: -163.602060 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -41.330 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: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -337.461370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.461370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.461370 (E_RNA) where: Base-Base interactions energy: -194.721 where: short stacking energy: -102.617 Base-Backbone interact. energy: 1.172 local terms energy: -143.911573 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -11.444 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: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -885.544626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.544626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.544626 (E_RNA) where: Base-Base interactions energy: -613.310 where: short stacking energy: -248.820 Base-Backbone interact. energy: -0.848 local terms energy: -271.387159 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -74.639 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: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -832.680606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.680606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.680606 (E_RNA) where: Base-Base interactions energy: -580.759 where: short stacking energy: -244.961 Base-Backbone interact. energy: -1.420 local terms energy: -250.501342 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -68.304 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: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -840.495799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.495799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.495799 (E_RNA) where: Base-Base interactions energy: -585.584 where: short stacking energy: -244.224 Base-Backbone interact. energy: -0.625 local terms energy: -254.286382 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -56.355 flat angles P-C4'-P energy: -26.380 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: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -770.381184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.381184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.381184 (E_RNA) where: Base-Base interactions energy: -535.423 where: short stacking energy: -240.869 Base-Backbone interact. energy: -0.335 local terms energy: -234.622756 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -63.021 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: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -756.025650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.025650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.025650 (E_RNA) where: Base-Base interactions energy: -512.342 where: short stacking energy: -212.457 Base-Backbone interact. energy: -0.823 local terms energy: -242.860601 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -35.729 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: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -718.421159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.421159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.421159 (E_RNA) where: Base-Base interactions energy: -506.820 where: short stacking energy: -214.616 Base-Backbone interact. energy: -0.749 local terms energy: -210.852459 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -58.979 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -549.669883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.669883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.669883 (E_RNA) where: Base-Base interactions energy: -349.002 where: short stacking energy: -148.944 Base-Backbone interact. energy: -3.200 local terms energy: -197.467849 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -34.595 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: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -470.284021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.284021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.284021 (E_RNA) where: Base-Base interactions energy: -282.289 where: short stacking energy: -137.265 Base-Backbone interact. energy: 1.652 local terms energy: -189.647130 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -31.792 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: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -458.893471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.893471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.893471 (E_RNA) where: Base-Base interactions energy: -290.660 where: short stacking energy: -136.876 Base-Backbone interact. energy: -1.069 local terms energy: -167.163711 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -28.729 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: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -347.175886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.175886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.175886 (E_RNA) where: Base-Base interactions energy: -215.832 where: short stacking energy: -108.159 Base-Backbone interact. energy: 0.141 local terms energy: -131.484463 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -17.813 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: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -887.036825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.036825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.036825 (E_RNA) where: Base-Base interactions energy: -620.909 where: short stacking energy: -257.990 Base-Backbone interact. energy: 1.122 local terms energy: -267.250484 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -76.129 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: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -851.434668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.434668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.434668 (E_RNA) where: Base-Base interactions energy: -587.486 where: short stacking energy: -238.875 Base-Backbone interact. energy: -0.340 local terms energy: -263.608832 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -49.244 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -74.731 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: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -824.458873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.458873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.458873 (E_RNA) where: Base-Base interactions energy: -567.347 where: short stacking energy: -249.054 Base-Backbone interact. energy: -2.131 local terms energy: -254.980294 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -69.469 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: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -762.416946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.416946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.416946 (E_RNA) where: Base-Base interactions energy: -512.094 where: short stacking energy: -238.204 Base-Backbone interact. energy: -1.057 local terms energy: -249.265550 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -42.617 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: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -744.103779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.103779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.103779 (E_RNA) where: Base-Base interactions energy: -525.519 where: short stacking energy: -206.686 Base-Backbone interact. energy: -1.154 local terms energy: -217.430187 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -54.231 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: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -725.606157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.606157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.606157 (E_RNA) where: Base-Base interactions energy: -488.879 where: short stacking energy: -208.933 Base-Backbone interact. energy: -1.649 local terms energy: -235.077344 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -60.975 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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -553.738310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.738310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.738310 (E_RNA) where: Base-Base interactions energy: -365.251 where: short stacking energy: -164.473 Base-Backbone interact. energy: -1.239 local terms energy: -187.248025 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -30.200 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: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -496.792891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.792891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.792891 (E_RNA) where: Base-Base interactions energy: -312.530 where: short stacking energy: -179.860 Base-Backbone interact. energy: 0.062 local terms energy: -184.325299 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -43.397 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: 335 Temperature: 1.300000 Total energy: -454.909543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.909543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.909543 (E_RNA) where: Base-Base interactions energy: -273.891 where: short stacking energy: -136.579 Base-Backbone interact. energy: -0.283 local terms energy: -180.736341 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -28.639 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: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -347.351986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.351986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.351986 (E_RNA) where: Base-Base interactions energy: -188.407 where: short stacking energy: -91.979 Base-Backbone interact. energy: -0.190 local terms energy: -158.754754 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -6.879 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: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -881.085265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.085265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.085265 (E_RNA) where: Base-Base interactions energy: -608.681 where: short stacking energy: -250.203 Base-Backbone interact. energy: 0.212 local terms energy: -272.616557 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -76.893 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: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -853.751214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.751214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.751214 (E_RNA) where: Base-Base interactions energy: -599.445 where: short stacking energy: -254.871 Base-Backbone interact. energy: 0.323 local terms energy: -254.628481 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -70.461 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: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -805.651027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.651027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.651027 (E_RNA) where: Base-Base interactions energy: -553.280 where: short stacking energy: -237.031 Base-Backbone interact. energy: -0.931 local terms energy: -251.440461 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -33.938 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: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -778.025750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.025750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.025750 (E_RNA) where: Base-Base interactions energy: -531.971 where: short stacking energy: -237.633 Base-Backbone interact. energy: -0.472 local terms energy: -245.583471 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -32.483 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: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -709.604053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.604053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.604053 (E_RNA) where: Base-Base interactions energy: -480.652 where: short stacking energy: -202.802 Base-Backbone interact. energy: -0.052 local terms energy: -228.900568 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -54.652 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: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -719.003735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.003735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.003735 (E_RNA) where: Base-Base interactions energy: -502.350 where: short stacking energy: -216.953 Base-Backbone interact. energy: -0.707 local terms energy: -215.946759 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -52.208 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: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -499.806269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.806269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.806269 (E_RNA) where: Base-Base interactions energy: -309.832 where: short stacking energy: -147.619 Base-Backbone interact. energy: -0.412 local terms energy: -189.561708 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -30.144 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: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -541.633291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.633291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.633291 (E_RNA) where: Base-Base interactions energy: -368.000 where: short stacking energy: -161.224 Base-Backbone interact. energy: 3.513 local terms energy: -177.145933 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -35.381 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: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -408.728166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.728166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.728166 (E_RNA) where: Base-Base interactions energy: -238.746 where: short stacking energy: -123.991 Base-Backbone interact. energy: -1.026 local terms energy: -168.955723 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -20.005 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: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -342.173809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.173809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.173809 (E_RNA) where: Base-Base interactions energy: -199.880 where: short stacking energy: -96.974 Base-Backbone interact. energy: -1.368 local terms energy: -140.924982 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -4.078 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: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -891.209931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.209931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.209931 (E_RNA) where: Base-Base interactions energy: -613.699 where: short stacking energy: -263.181 Base-Backbone interact. energy: -0.961 local terms energy: -276.549829 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -82.264 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: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -850.220489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.220489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.220489 (E_RNA) where: Base-Base interactions energy: -593.445 where: short stacking energy: -242.939 Base-Backbone interact. energy: -0.809 local terms energy: -255.965957 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -67.723 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: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -804.299684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.299684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.299684 (E_RNA) where: Base-Base interactions energy: -551.093 where: short stacking energy: -238.427 Base-Backbone interact. energy: -0.199 local terms energy: -253.007373 where: bonds (distance) C4'-P energy: -52.642 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -56.314 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -67.895 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: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -775.823327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.823327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.823327 (E_RNA) where: Base-Base interactions energy: -555.613 where: short stacking energy: -258.334 Base-Backbone interact. energy: -0.766 local terms energy: -219.444648 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -63.947 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: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -696.607643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.607643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.607643 (E_RNA) where: Base-Base interactions energy: -485.457 where: short stacking energy: -209.619 Base-Backbone interact. energy: -0.673 local terms energy: -210.477494 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -50.302 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: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -745.376426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.376426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.376426 (E_RNA) where: Base-Base interactions energy: -506.147 where: short stacking energy: -232.134 Base-Backbone interact. energy: 1.513 local terms energy: -240.742384 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -66.962 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: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -515.535577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.535577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.535577 (E_RNA) where: Base-Base interactions energy: -322.299 where: short stacking energy: -151.732 Base-Backbone interact. energy: 2.190 local terms energy: -195.426476 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -41.974 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: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -544.131969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.131969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.131969 (E_RNA) where: Base-Base interactions energy: -356.544 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.645 local terms energy: -186.943007 where: bonds (distance) C4'-P energy: -52.299 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -30.680 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: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -400.667938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.667938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.667938 (E_RNA) where: Base-Base interactions energy: -238.856 where: short stacking energy: -107.411 Base-Backbone interact. energy: 2.232 local terms energy: -164.043953 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -17.174 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: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -324.642147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.642147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.642147 (E_RNA) where: Base-Base interactions energy: -172.879 where: short stacking energy: -99.269 Base-Backbone interact. energy: -0.967 local terms energy: -150.796135 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -4.005 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: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -878.536179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.536179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.536179 (E_RNA) where: Base-Base interactions energy: -614.320 where: short stacking energy: -259.926 Base-Backbone interact. energy: -1.344 local terms energy: -262.872547 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -79.553 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: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -854.020040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.020040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.020040 (E_RNA) where: Base-Base interactions energy: -593.895 where: short stacking energy: -240.320 Base-Backbone interact. energy: -0.991 local terms energy: -259.133688 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -70.677 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: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -800.785832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.785832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.785832 (E_RNA) where: Base-Base interactions energy: -549.144 where: short stacking energy: -244.932 Base-Backbone interact. energy: -1.783 local terms energy: -249.858532 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -32.235 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: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -755.236156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.236156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.236156 (E_RNA) where: Base-Base interactions energy: -517.315 where: short stacking energy: -225.530 Base-Backbone interact. energy: 1.874 local terms energy: -239.795306 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -66.831 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: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -752.976463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.976463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.976463 (E_RNA) where: Base-Base interactions energy: -524.590 where: short stacking energy: -237.590 Base-Backbone interact. energy: -1.155 local terms energy: -227.231205 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -63.362 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: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -681.109061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.109061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.109061 (E_RNA) where: Base-Base interactions energy: -450.815 where: short stacking energy: -198.112 Base-Backbone interact. energy: 0.601 local terms energy: -230.895065 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -62.119 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: 338 Temperature: 1.200000 Total energy: -523.483203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.483203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.483203 (E_RNA) where: Base-Base interactions energy: -318.928 where: short stacking energy: -148.965 Base-Backbone interact. energy: -0.883 local terms energy: -203.672722 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -36.121 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: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -523.627045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.627045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.627045 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -173.414 Base-Backbone interact. energy: 0.961 local terms energy: -156.910298 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -27.991 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: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -401.998981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.998981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.998981 (E_RNA) where: Base-Base interactions energy: -250.726 where: short stacking energy: -109.736 Base-Backbone interact. energy: 1.534 local terms energy: -152.806786 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -9.228 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: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -327.692563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.692563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.692563 (E_RNA) where: Base-Base interactions energy: -187.875 where: short stacking energy: -96.875 Base-Backbone interact. energy: -0.392 local terms energy: -139.425804 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -14.610 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: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -869.200362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.200362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.200362 (E_RNA) where: Base-Base interactions energy: -606.432 where: short stacking energy: -245.658 Base-Backbone interact. energy: -0.533 local terms energy: -262.235542 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -77.313 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: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -833.784859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.784859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.784859 (E_RNA) where: Base-Base interactions energy: -586.961 where: short stacking energy: -232.008 Base-Backbone interact. energy: 3.110 local terms energy: -249.933887 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -47.776 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -71.942 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: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -805.366033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.366033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.366033 (E_RNA) where: Base-Base interactions energy: -542.439 where: short stacking energy: -234.838 Base-Backbone interact. energy: -0.236 local terms energy: -262.690727 where: bonds (distance) C4'-P energy: -55.776 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -76.490 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: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -767.306125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.306125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.306125 (E_RNA) where: Base-Base interactions energy: -524.052 where: short stacking energy: -225.445 Base-Backbone interact. energy: -0.915 local terms energy: -242.339329 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -62.976 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: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -756.381227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.381227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.381227 (E_RNA) where: Base-Base interactions energy: -534.593 where: short stacking energy: -229.063 Base-Backbone interact. energy: -3.993 local terms energy: -217.795537 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -66.904 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: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -671.271261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.271261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.271261 (E_RNA) where: Base-Base interactions energy: -463.494 where: short stacking energy: -200.847 Base-Backbone interact. energy: -0.250 local terms energy: -207.528007 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -52.630 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: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -511.633319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.633319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.633319 (E_RNA) where: Base-Base interactions energy: -331.238 where: short stacking energy: -137.211 Base-Backbone interact. energy: -1.672 local terms energy: -178.723488 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -23.448 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: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -538.230472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.230472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.230472 (E_RNA) where: Base-Base interactions energy: -342.141 where: short stacking energy: -149.132 Base-Backbone interact. energy: 0.614 local terms energy: -196.703387 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -33.555 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: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -443.629772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.629772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.629772 (E_RNA) where: Base-Base interactions energy: -272.917 where: short stacking energy: -146.544 Base-Backbone interact. energy: -1.052 local terms energy: -169.660650 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -23.374 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: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -318.879096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.879096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.879096 (E_RNA) where: Base-Base interactions energy: -156.607 where: short stacking energy: -91.300 Base-Backbone interact. energy: 2.412 local terms energy: -164.684333 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -875.674479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.674479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.674479 (E_RNA) where: Base-Base interactions energy: -618.925 where: short stacking energy: -254.936 Base-Backbone interact. energy: -0.187 local terms energy: -256.561558 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -74.169 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: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -834.936782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.936782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.936782 (E_RNA) where: Base-Base interactions energy: -579.761 where: short stacking energy: -249.529 Base-Backbone interact. energy: -0.665 local terms energy: -254.510443 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -70.528 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: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -803.334185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.334185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.334185 (E_RNA) where: Base-Base interactions energy: -542.851 where: short stacking energy: -235.126 Base-Backbone interact. energy: -1.012 local terms energy: -259.471686 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -74.755 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: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -785.547209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.547209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.547209 (E_RNA) where: Base-Base interactions energy: -543.181 where: short stacking energy: -225.819 Base-Backbone interact. energy: -0.573 local terms energy: -241.793187 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -60.604 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: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -755.631048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.631048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.631048 (E_RNA) where: Base-Base interactions energy: -513.839 where: short stacking energy: -228.764 Base-Backbone interact. energy: -1.698 local terms energy: -240.093291 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -65.969 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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -690.490785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.490785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.490785 (E_RNA) where: Base-Base interactions energy: -476.206 where: short stacking energy: -224.979 Base-Backbone interact. energy: -0.676 local terms energy: -213.608625 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -55.126 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: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -572.575617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.575617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.575617 (E_RNA) where: Base-Base interactions energy: -368.246 where: short stacking energy: -159.456 Base-Backbone interact. energy: 0.640 local terms energy: -204.969855 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -41.428 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: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -504.550059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.550059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.550059 (E_RNA) where: Base-Base interactions energy: -321.139 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.324 local terms energy: -183.087040 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -48.262 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -34.807 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: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -440.630409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.630409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.630409 (E_RNA) where: Base-Base interactions energy: -269.085 where: short stacking energy: -142.964 Base-Backbone interact. energy: -0.105 local terms energy: -171.440705 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -23.585 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -334.636418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.636418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.636418 (E_RNA) where: Base-Base interactions energy: -184.955 where: short stacking energy: -97.079 Base-Backbone interact. energy: -0.575 local terms energy: -149.106365 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -9.810 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: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -881.815750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.815750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.815750 (E_RNA) where: Base-Base interactions energy: -606.208 where: short stacking energy: -262.623 Base-Backbone interact. energy: -0.275 local terms energy: -275.331959 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -57.287 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -78.225 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: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -855.196268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.196268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.196268 (E_RNA) where: Base-Base interactions energy: -603.913 where: short stacking energy: -248.678 Base-Backbone interact. energy: -1.622 local terms energy: -249.661096 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -35.326 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: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -824.801803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.801803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.801803 (E_RNA) where: Base-Base interactions energy: -573.029 where: short stacking energy: -256.430 Base-Backbone interact. energy: -0.674 local terms energy: -251.099061 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -79.050 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: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -768.323578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.323578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.323578 (E_RNA) where: Base-Base interactions energy: -544.110 where: short stacking energy: -235.363 Base-Backbone interact. energy: -0.790 local terms energy: -223.423164 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -68.685 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: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -746.976678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.976678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.976678 (E_RNA) where: Base-Base interactions energy: -521.469 where: short stacking energy: -219.817 Base-Backbone interact. energy: -1.031 local terms energy: -224.476736 where: bonds (distance) C4'-P energy: -37.963 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -63.250 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: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -664.342589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.342589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.342589 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -203.329 Base-Backbone interact. energy: -0.305 local terms energy: -227.171782 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -32.522 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: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -567.690000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.690000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.690000 (E_RNA) where: Base-Base interactions energy: -386.186 where: short stacking energy: -183.248 Base-Backbone interact. energy: -0.592 local terms energy: -180.911832 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -39.390 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: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -489.267302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.267302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.267302 (E_RNA) where: Base-Base interactions energy: -318.271 where: short stacking energy: -139.518 Base-Backbone interact. energy: -0.158 local terms energy: -170.837981 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -32.330 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: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -406.986389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.986389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.986389 (E_RNA) where: Base-Base interactions energy: -247.720 where: short stacking energy: -127.704 Base-Backbone interact. energy: -0.591 local terms energy: -158.675012 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -20.753 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: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -326.897076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.897076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.897076 (E_RNA) where: Base-Base interactions energy: -172.124 where: short stacking energy: -94.589 Base-Backbone interact. energy: -0.718 local terms energy: -154.055039 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -11.512 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: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -888.003586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.003586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.003586 (E_RNA) where: Base-Base interactions energy: -615.463 where: short stacking energy: -247.984 Base-Backbone interact. energy: -0.905 local terms energy: -271.635896 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -77.269 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -862.712120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.712120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.712120 (E_RNA) where: Base-Base interactions energy: -607.211 where: short stacking energy: -252.122 Base-Backbone interact. energy: -0.496 local terms energy: -255.005097 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -74.809 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: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -801.190838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.190838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.190838 (E_RNA) where: Base-Base interactions energy: -562.769 where: short stacking energy: -243.152 Base-Backbone interact. energy: -1.381 local terms energy: -237.041271 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -67.823 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: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -778.934616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.934616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.934616 (E_RNA) where: Base-Base interactions energy: -541.988 where: short stacking energy: -249.856 Base-Backbone interact. energy: 0.542 local terms energy: -237.488952 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -67.600 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: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -734.965569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.965569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.965569 (E_RNA) where: Base-Base interactions energy: -522.200 where: short stacking energy: -238.081 Base-Backbone interact. energy: -1.492 local terms energy: -211.274342 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -62.818 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: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -669.114940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.114940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.114940 (E_RNA) where: Base-Base interactions energy: -461.383 where: short stacking energy: -206.931 Base-Backbone interact. energy: -1.954 local terms energy: -205.777421 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -52.189 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: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -566.047393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.047393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.047393 (E_RNA) where: Base-Base interactions energy: -364.690 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.645 local terms energy: -200.712564 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -37.521 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: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -511.915573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.915573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.915573 (E_RNA) where: Base-Base interactions energy: -318.565 where: short stacking energy: -148.341 Base-Backbone interact. energy: 4.843 local terms energy: -198.193919 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -36.903 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: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -416.798332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.798332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.798332 (E_RNA) where: Base-Base interactions energy: -234.624 where: short stacking energy: -122.347 Base-Backbone interact. energy: -1.965 local terms energy: -180.209616 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -27.293 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: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -321.276212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.276212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.276212 (E_RNA) where: Base-Base interactions energy: -189.952 where: short stacking energy: -103.656 Base-Backbone interact. energy: -0.450 local terms energy: -130.874333 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -15.409 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: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -886.499852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.499852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.499852 (E_RNA) where: Base-Base interactions energy: -607.666 where: short stacking energy: -264.364 Base-Backbone interact. energy: -2.491 local terms energy: -276.342755 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -77.180 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: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -836.679830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.679830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.679830 (E_RNA) where: Base-Base interactions energy: -590.178 where: short stacking energy: -247.674 Base-Backbone interact. energy: -0.182 local terms energy: -246.319312 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -50.882 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -72.785 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: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -806.176059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.176059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.176059 (E_RNA) where: Base-Base interactions energy: -553.068 where: short stacking energy: -266.350 Base-Backbone interact. energy: -0.193 local terms energy: -252.914148 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -76.409 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: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -785.638711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.638711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.638711 (E_RNA) where: Base-Base interactions energy: -547.931 where: short stacking energy: -236.779 Base-Backbone interact. energy: -0.828 local terms energy: -236.880129 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -68.915 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: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -722.671720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.671720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.671720 (E_RNA) where: Base-Base interactions energy: -505.594 where: short stacking energy: -218.706 Base-Backbone interact. energy: 0.196 local terms energy: -217.272837 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -53.764 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: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -676.334039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.334039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.334039 (E_RNA) where: Base-Base interactions energy: -472.651 where: short stacking energy: -191.592 Base-Backbone interact. energy: 0.632 local terms energy: -204.314743 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -46.503 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: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -555.046666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.046666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.046666 (E_RNA) where: Base-Base interactions energy: -358.076 where: short stacking energy: -175.143 Base-Backbone interact. energy: -1.135 local terms energy: -195.835878 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -34.109 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: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -512.192839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.192839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.192839 (E_RNA) where: Base-Base interactions energy: -329.909 where: short stacking energy: -143.051 Base-Backbone interact. energy: -0.203 local terms energy: -182.080498 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -27.831 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: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -463.844302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.844302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.844302 (E_RNA) where: Base-Base interactions energy: -299.813 where: short stacking energy: -152.248 Base-Backbone interact. energy: -2.512 local terms energy: -161.519541 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -22.796 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: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -307.527993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.527993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.527993 (E_RNA) where: Base-Base interactions energy: -164.998 where: short stacking energy: -69.599 Base-Backbone interact. energy: -0.306 local terms energy: -142.223315 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -3.812 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: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -887.377582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.377582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.377582 (E_RNA) where: Base-Base interactions energy: -626.252 where: short stacking energy: -267.184 Base-Backbone interact. energy: 1.045 local terms energy: -262.170458 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -75.128 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: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -839.516163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.516163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.516163 (E_RNA) where: Base-Base interactions energy: -587.003 where: short stacking energy: -242.274 Base-Backbone interact. energy: -1.781 local terms energy: -250.731591 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -54.906 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -71.580 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: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -813.113984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.113984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.113984 (E_RNA) where: Base-Base interactions energy: -563.136 where: short stacking energy: -254.632 Base-Backbone interact. energy: -0.703 local terms energy: -249.274168 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -37.873 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: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -807.182000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.182000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.182000 (E_RNA) where: Base-Base interactions energy: -563.995 where: short stacking energy: -238.086 Base-Backbone interact. energy: -1.260 local terms energy: -241.926900 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -71.982 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -712.758590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.758590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.758590 (E_RNA) where: Base-Base interactions energy: -499.899 where: short stacking energy: -222.342 Base-Backbone interact. energy: -0.610 local terms energy: -212.249125 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -55.737 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: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -707.237803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.237803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.237803 (E_RNA) where: Base-Base interactions energy: -480.309 where: short stacking energy: -224.959 Base-Backbone interact. energy: -0.645 local terms energy: -226.284586 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -59.118 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: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -569.299801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.299801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.299801 (E_RNA) where: Base-Base interactions energy: -381.322 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.864 local terms energy: -187.113603 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -32.349 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: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -502.631339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.631339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.631339 (E_RNA) where: Base-Base interactions energy: -315.049 where: short stacking energy: -144.752 Base-Backbone interact. energy: -1.931 local terms energy: -185.652155 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -34.454 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: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -474.469744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.469744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.469744 (E_RNA) where: Base-Base interactions energy: -299.533 where: short stacking energy: -151.613 Base-Backbone interact. energy: 2.930 local terms energy: -177.866748 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -34.864 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: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -326.776440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.776440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.776440 (E_RNA) where: Base-Base interactions energy: -162.364 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.725 local terms energy: -163.687967 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -12.507 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: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -880.459408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.459408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.459408 (E_RNA) where: Base-Base interactions energy: -608.685 where: short stacking energy: -265.472 Base-Backbone interact. energy: 3.352 local terms energy: -275.126530 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -76.820 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: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -839.033885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.033885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.033885 (E_RNA) where: Base-Base interactions energy: -585.731 where: short stacking energy: -275.101 Base-Backbone interact. energy: -0.453 local terms energy: -252.849692 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -77.945 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: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -812.447645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.447645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.447645 (E_RNA) where: Base-Base interactions energy: -564.831 where: short stacking energy: -226.512 Base-Backbone interact. energy: -1.296 local terms energy: -246.320380 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -62.480 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: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -792.775762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.775762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.775762 (E_RNA) where: Base-Base interactions energy: -551.514 where: short stacking energy: -237.262 Base-Backbone interact. energy: -1.350 local terms energy: -239.911814 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -69.187 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: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -712.957971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.957971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.957971 (E_RNA) where: Base-Base interactions energy: -494.634 where: short stacking energy: -207.436 Base-Backbone interact. energy: -0.639 local terms energy: -217.684331 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -61.478 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: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -685.979167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.979167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.979167 (E_RNA) where: Base-Base interactions energy: -459.299 where: short stacking energy: -221.388 Base-Backbone interact. energy: -3.822 local terms energy: -222.858246 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -63.831 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: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -577.974764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.974764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.974764 (E_RNA) where: Base-Base interactions energy: -374.309 where: short stacking energy: -180.427 Base-Backbone interact. energy: -0.225 local terms energy: -203.440080 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -42.167 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: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -502.520026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.520026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.520026 (E_RNA) where: Base-Base interactions energy: -323.091 where: short stacking energy: -146.822 Base-Backbone interact. energy: 1.275 local terms energy: -180.704469 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -36.645 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: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -438.389592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.389592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.389592 (E_RNA) where: Base-Base interactions energy: -287.298 where: short stacking energy: -125.020 Base-Backbone interact. energy: 1.341 local terms energy: -152.432466 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -10.941 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: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -317.972262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.972262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.972262 (E_RNA) where: Base-Base interactions energy: -190.011 where: short stacking energy: -86.839 Base-Backbone interact. energy: -0.134 local terms energy: -127.827759 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -7.457 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: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -891.452860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.452860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.452860 (E_RNA) where: Base-Base interactions energy: -611.533 where: short stacking energy: -271.714 Base-Backbone interact. energy: 0.083 local terms energy: -280.002437 where: bonds (distance) C4'-P energy: -56.581 bonds (distance) P-C4' energy: -54.228 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -81.357 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: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -858.853453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.853453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.853453 (E_RNA) where: Base-Base interactions energy: -586.707 where: short stacking energy: -264.215 Base-Backbone interact. energy: -0.896 local terms energy: -271.249828 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -42.136 tors. eta vs tors. theta energy: -78.390 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: 346 Temperature: 1.000000 Total energy: -811.012223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.012223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.012223 (E_RNA) where: Base-Base interactions energy: -568.459 where: short stacking energy: -224.273 Base-Backbone interact. energy: -0.554 local terms energy: -241.998781 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -70.885 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: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -803.795749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.795749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.795749 (E_RNA) where: Base-Base interactions energy: -574.623 where: short stacking energy: -230.944 Base-Backbone interact. energy: 3.063 local terms energy: -232.236588 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -63.875 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: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -749.144312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.144312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.144312 (E_RNA) where: Base-Base interactions energy: -515.297 where: short stacking energy: -219.027 Base-Backbone interact. energy: -0.265 local terms energy: -233.582798 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -32.445 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: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -680.428475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.428475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.428475 (E_RNA) where: Base-Base interactions energy: -461.020 where: short stacking energy: -205.881 Base-Backbone interact. energy: 0.315 local terms energy: -219.723161 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -63.352 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: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -579.212473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.212473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.212473 (E_RNA) where: Base-Base interactions energy: -373.813 where: short stacking energy: -188.086 Base-Backbone interact. energy: -0.211 local terms energy: -205.187954 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.327 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: 346 Temperature: 1.250000 Total energy: -471.632386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.632386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.632386 (E_RNA) where: Base-Base interactions energy: -311.204 where: short stacking energy: -133.536 Base-Backbone interact. energy: 1.640 local terms energy: -162.067777 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -22.589 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: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -451.108144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.108144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.108144 (E_RNA) where: Base-Base interactions energy: -274.182 where: short stacking energy: -133.251 Base-Backbone interact. energy: 0.391 local terms energy: -177.317732 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -20.610 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: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -334.226503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.226503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.226503 (E_RNA) where: Base-Base interactions energy: -187.365 where: short stacking energy: -93.943 Base-Backbone interact. energy: 0.017 local terms energy: -146.878076 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: 1.876 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: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -882.083677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.083677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.083677 (E_RNA) where: Base-Base interactions energy: -609.874 where: short stacking energy: -249.598 Base-Backbone interact. energy: -3.033 local terms energy: -269.176737 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -79.655 Dist. restrs. and SS energy: 0.000 (S_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: 347 Temperature: 0.950000 Total energy: -839.129924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.129924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.129924 (E_RNA) where: Base-Base interactions energy: -575.959 where: short stacking energy: -237.387 Base-Backbone interact. energy: 0.827 local terms energy: -263.998282 where: bonds (distance) C4'-P energy: -54.840 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -73.867 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: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -830.636836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.636836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.636836 (E_RNA) where: Base-Base interactions energy: -584.463 where: short stacking energy: -260.384 Base-Backbone interact. energy: -1.635 local terms energy: -244.538828 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -53.313 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -68.519 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: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -808.671523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.671523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.671523 (E_RNA) where: Base-Base interactions energy: -570.457 where: short stacking energy: -237.318 Base-Backbone interact. energy: -0.525 local terms energy: -237.688905 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -74.171 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: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -752.185929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.185929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.185929 (E_RNA) where: Base-Base interactions energy: -510.867 where: short stacking energy: -222.694 Base-Backbone interact. energy: -1.044 local terms energy: -240.274405 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -54.269 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -59.983 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: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -677.194947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.194947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.194947 (E_RNA) where: Base-Base interactions energy: -453.703 where: short stacking energy: -216.829 Base-Backbone interact. energy: -0.805 local terms energy: -222.686820 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -67.435 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: 347 Temperature: 1.200000 Total energy: -600.933490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.933490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.933490 (E_RNA) where: Base-Base interactions energy: -384.728 where: short stacking energy: -171.373 Base-Backbone interact. energy: 0.979 local terms energy: -217.184918 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -47.229 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: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -477.497702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.497702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.497702 (E_RNA) where: Base-Base interactions energy: -294.436 where: short stacking energy: -147.327 Base-Backbone interact. energy: -2.633 local terms energy: -180.429535 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -38.112 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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -447.493755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.493755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.493755 (E_RNA) where: Base-Base interactions energy: -275.871 where: short stacking energy: -136.739 Base-Backbone interact. energy: -1.932 local terms energy: -169.690715 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -38.343 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: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -350.539842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.539842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.539842 (E_RNA) where: Base-Base interactions energy: -201.452 where: short stacking energy: -122.332 Base-Backbone interact. energy: -0.534 local terms energy: -148.554070 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -32.169 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: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -873.342773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.342773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.342773 (E_RNA) where: Base-Base interactions energy: -605.686 where: short stacking energy: -262.009 Base-Backbone interact. energy: -1.380 local terms energy: -266.277495 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -82.973 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: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -825.868970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.868970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.868970 (E_RNA) where: Base-Base interactions energy: -584.253 where: short stacking energy: -248.473 Base-Backbone interact. energy: -1.996 local terms energy: -239.619920 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -72.899 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: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -840.252239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.252239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.252239 (E_RNA) where: Base-Base interactions energy: -583.500 where: short stacking energy: -244.068 Base-Backbone interact. energy: -0.042 local terms energy: -256.709607 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -75.853 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: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -817.036164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.036164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.036164 (E_RNA) where: Base-Base interactions energy: -564.307 where: short stacking energy: -257.348 Base-Backbone interact. energy: -1.180 local terms energy: -251.548873 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -36.682 tors. eta vs tors. theta energy: -74.260 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: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -724.307120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.307120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.307120 (E_RNA) where: Base-Base interactions energy: -490.858 where: short stacking energy: -211.311 Base-Backbone interact. energy: 0.370 local terms energy: -233.818853 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -59.226 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: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -693.181669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.181669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.181669 (E_RNA) where: Base-Base interactions energy: -465.785 where: short stacking energy: -204.863 Base-Backbone interact. energy: 0.069 local terms energy: -227.466007 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -34.923 tors. eta vs tors. theta energy: -59.353 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: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -505.823082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.823082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.823082 (E_RNA) where: Base-Base interactions energy: -306.262 where: short stacking energy: -148.410 Base-Backbone interact. energy: 0.048 local terms energy: -199.609148 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -37.956 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: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -550.937969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.937969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.937969 (E_RNA) where: Base-Base interactions energy: -364.198 where: short stacking energy: -160.973 Base-Backbone interact. energy: 0.161 local terms energy: -186.901332 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -37.282 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: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -440.806135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.806135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.806135 (E_RNA) where: Base-Base interactions energy: -276.719 where: short stacking energy: -126.937 Base-Backbone interact. energy: -0.613 local terms energy: -163.473821 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -21.427 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: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -327.820180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.820180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.820180 (E_RNA) where: Base-Base interactions energy: -197.166 where: short stacking energy: -102.460 Base-Backbone interact. energy: -0.113 local terms energy: -130.541096 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -4.507 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: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -877.542253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.542253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.542253 (E_RNA) where: Base-Base interactions energy: -610.998 where: short stacking energy: -249.703 Base-Backbone interact. energy: -0.934 local terms energy: -265.609678 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -80.214 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: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -839.097653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.097653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.097653 (E_RNA) where: Base-Base interactions energy: -589.283 where: short stacking energy: -251.803 Base-Backbone interact. energy: -1.580 local terms energy: -248.234395 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -67.489 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: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -813.621458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.621458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.621458 (E_RNA) where: Base-Base interactions energy: -568.582 where: short stacking energy: -245.455 Base-Backbone interact. energy: -1.668 local terms energy: -243.371692 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -71.298 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: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -788.386349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.386349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.386349 (E_RNA) where: Base-Base interactions energy: -543.540 where: short stacking energy: -232.448 Base-Backbone interact. energy: -0.918 local terms energy: -243.927768 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -71.314 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -711.681628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.681628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.681628 (E_RNA) where: Base-Base interactions energy: -489.652 where: short stacking energy: -224.925 Base-Backbone interact. energy: -0.976 local terms energy: -221.053365 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -59.611 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: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -693.303811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.303811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.303811 (E_RNA) where: Base-Base interactions energy: -460.123 where: short stacking energy: -214.067 Base-Backbone interact. energy: -1.060 local terms energy: -232.121651 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -64.249 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: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -531.370619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.370619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.370619 (E_RNA) where: Base-Base interactions energy: -324.174 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.462 local terms energy: -206.734693 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -40.293 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: 349 Temperature: 1.250000 Total energy: -540.087588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.087588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.087588 (E_RNA) where: Base-Base interactions energy: -339.861 where: short stacking energy: -148.133 Base-Backbone interact. energy: -0.956 local terms energy: -199.270461 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -38.932 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: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -437.341716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.341716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.341716 (E_RNA) where: Base-Base interactions energy: -261.172 where: short stacking energy: -123.849 Base-Backbone interact. energy: -4.095 local terms energy: -172.075161 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -24.174 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: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -326.550063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.550063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.550063 (E_RNA) where: Base-Base interactions energy: -179.521 where: short stacking energy: -93.998 Base-Backbone interact. energy: -0.803 local terms energy: -146.226141 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -2.966 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: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -879.270452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.270452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.270452 (E_RNA) where: Base-Base interactions energy: -612.833 where: short stacking energy: -273.779 Base-Backbone interact. energy: -1.316 local terms energy: -265.121077 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -78.811 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: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -838.481895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.481895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.481895 (E_RNA) where: Base-Base interactions energy: -580.376 where: short stacking energy: -238.052 Base-Backbone interact. energy: -0.998 local terms energy: -257.108008 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -61.989 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: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -803.766668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.766668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.766668 (E_RNA) where: Base-Base interactions energy: -555.497 where: short stacking energy: -234.729 Base-Backbone interact. energy: -1.304 local terms energy: -246.964982 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -56.128 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -70.435 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: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -792.246623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.246623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.246623 (E_RNA) where: Base-Base interactions energy: -531.240 where: short stacking energy: -238.789 Base-Backbone interact. energy: -3.848 local terms energy: -257.158678 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -57.186 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -71.846 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: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -712.398817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.398817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.398817 (E_RNA) where: Base-Base interactions energy: -486.798 where: short stacking energy: -204.933 Base-Backbone interact. energy: 1.374 local terms energy: -226.974449 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -57.682 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: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -654.109245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.109245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.109245 (E_RNA) where: Base-Base interactions energy: -443.990 where: short stacking energy: -191.764 Base-Backbone interact. energy: 1.026 local terms energy: -211.144912 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -53.140 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: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -500.406289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.406289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.406289 (E_RNA) where: Base-Base interactions energy: -313.793 where: short stacking energy: -148.509 Base-Backbone interact. energy: -1.620 local terms energy: -184.992546 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -26.972 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: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -527.545771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.545771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.545771 (E_RNA) where: Base-Base interactions energy: -347.299 where: short stacking energy: -161.015 Base-Backbone interact. energy: -1.110 local terms energy: -179.136732 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -36.151 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: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -320.679443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.679443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.679443 (E_RNA) where: Base-Base interactions energy: -168.198 where: short stacking energy: -88.991 Base-Backbone interact. energy: -0.886 local terms energy: -151.595063 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -4.672 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: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -425.067545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.067545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.067545 (E_RNA) where: Base-Base interactions energy: -261.720 where: short stacking energy: -126.272 Base-Backbone interact. energy: 1.176 local terms energy: -164.523384 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -19.516 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: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -885.696906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.696906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.696906 (E_RNA) where: Base-Base interactions energy: -615.615 where: short stacking energy: -270.861 Base-Backbone interact. energy: -0.948 local terms energy: -269.134449 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -79.883 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: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -815.232577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.232577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.232577 (E_RNA) where: Base-Base interactions energy: -572.970 where: short stacking energy: -240.604 Base-Backbone interact. energy: -3.023 local terms energy: -239.239555 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -35.100 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: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -829.497507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.497507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.497507 (E_RNA) where: Base-Base interactions energy: -564.387 where: short stacking energy: -242.640 Base-Backbone interact. energy: -0.571 local terms energy: -264.539056 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -71.050 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: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -743.612776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.612776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.612776 (E_RNA) where: Base-Base interactions energy: -527.919 where: short stacking energy: -230.104 Base-Backbone interact. energy: -1.632 local terms energy: -214.061670 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -59.260 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: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -797.322675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.322675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.322675 (E_RNA) where: Base-Base interactions energy: -552.145 where: short stacking energy: -257.022 Base-Backbone interact. energy: -0.819 local terms energy: -244.358716 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -32.483 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: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -674.818775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.818775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.818775 (E_RNA) where: Base-Base interactions energy: -455.539 where: short stacking energy: -211.854 Base-Backbone interact. energy: -1.281 local terms energy: -217.998627 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -61.927 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: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -520.895362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.895362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.895362 (E_RNA) where: Base-Base interactions energy: -338.718 where: short stacking energy: -155.681 Base-Backbone interact. energy: 0.320 local terms energy: -182.497694 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -32.529 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: 351 Temperature: 1.250000 Total energy: -530.241057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.241057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.241057 (E_RNA) where: Base-Base interactions energy: -349.438 where: short stacking energy: -149.060 Base-Backbone interact. energy: -1.218 local terms energy: -179.584546 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -27.859 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: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -337.390037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.390037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.390037 (E_RNA) where: Base-Base interactions energy: -179.240 where: short stacking energy: -103.730 Base-Backbone interact. energy: 0.650 local terms energy: -158.800212 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -11.780 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: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -413.257637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.257637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.257637 (E_RNA) where: Base-Base interactions energy: -249.770 where: short stacking energy: -117.835 Base-Backbone interact. energy: 4.060 local terms energy: -167.547224 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -17.563 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: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -889.434572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.434572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.434572 (E_RNA) where: Base-Base interactions energy: -622.402 where: short stacking energy: -257.587 Base-Backbone interact. energy: -1.495 local terms energy: -265.536900 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -55.898 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -74.528 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: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -827.098553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.098553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.098553 (E_RNA) where: Base-Base interactions energy: -574.565 where: short stacking energy: -231.103 Base-Backbone interact. energy: -1.125 local terms energy: -251.408724 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -66.204 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: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -811.716268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.716268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.716268 (E_RNA) where: Base-Base interactions energy: -560.432 where: short stacking energy: -227.210 Base-Backbone interact. energy: -2.143 local terms energy: -249.142019 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -76.628 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: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -767.880069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.880069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.880069 (E_RNA) where: Base-Base interactions energy: -511.240 where: short stacking energy: -229.992 Base-Backbone interact. energy: 0.402 local terms energy: -257.042459 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -38.957 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: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -782.363485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.363485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.363485 (E_RNA) where: Base-Base interactions energy: -523.625 where: short stacking energy: -237.024 Base-Backbone interact. energy: -0.586 local terms energy: -258.153027 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -59.782 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -64.924 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: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -673.368450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.368450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.368450 (E_RNA) where: Base-Base interactions energy: -450.387 where: short stacking energy: -213.282 Base-Backbone interact. energy: -2.826 local terms energy: -220.155800 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -52.640 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: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -570.164014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.164014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164014 (E_RNA) where: Base-Base interactions energy: -367.064 where: short stacking energy: -181.625 Base-Backbone interact. energy: -0.452 local terms energy: -202.647547 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -48.793 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: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -500.227917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.227917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.227917 (E_RNA) where: Base-Base interactions energy: -307.365 where: short stacking energy: -127.438 Base-Backbone interact. energy: -1.848 local terms energy: -191.015023 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -33.172 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: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -457.866337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.866337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.866337 (E_RNA) where: Base-Base interactions energy: -273.353 where: short stacking energy: -140.175 Base-Backbone interact. energy: -0.845 local terms energy: -183.669184 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -14.702 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: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -340.712509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.712509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.712509 (E_RNA) where: Base-Base interactions energy: -199.357 where: short stacking energy: -84.095 Base-Backbone interact. energy: 0.082 local terms energy: -141.437642 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -5.176 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: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -883.287197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.287197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.287197 (E_RNA) where: Base-Base interactions energy: -613.702 where: short stacking energy: -267.520 Base-Backbone interact. energy: -0.523 local terms energy: -269.061969 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -78.170 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: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -831.539372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.539372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.539372 (E_RNA) where: Base-Base interactions energy: -568.006 where: short stacking energy: -245.095 Base-Backbone interact. energy: 0.037 local terms energy: -263.570251 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -58.789 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -71.606 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: 353 Temperature: 1.000000 Total energy: -803.558688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.558688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.558688 (E_RNA) where: Base-Base interactions energy: -557.625 where: short stacking energy: -236.712 Base-Backbone interact. energy: 0.472 local terms energy: -246.406370 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -69.523 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: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -775.524764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.524764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.524764 (E_RNA) where: Base-Base interactions energy: -524.890 where: short stacking energy: -230.710 Base-Backbone interact. energy: -1.220 local terms energy: -249.414427 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -63.972 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: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -724.444758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.444758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.444758 (E_RNA) where: Base-Base interactions energy: -477.019 where: short stacking energy: -196.643 Base-Backbone interact. energy: 0.968 local terms energy: -248.393732 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -59.429 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: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -682.754068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.754068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.754068 (E_RNA) where: Base-Base interactions energy: -450.506 where: short stacking energy: -215.869 Base-Backbone interact. energy: -0.094 local terms energy: -232.153685 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -63.268 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: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -570.317419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.317419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.317419 (E_RNA) where: Base-Base interactions energy: -388.858 where: short stacking energy: -174.553 Base-Backbone interact. energy: 0.490 local terms energy: -181.949460 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -40.211 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: 353 Temperature: 1.250000 Total energy: -501.187183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.187183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.187183 (E_RNA) where: Base-Base interactions energy: -326.295 where: short stacking energy: -139.798 Base-Backbone interact. energy: 2.175 local terms energy: -177.067060 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -30.317 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: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -441.684824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.684824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.684824 (E_RNA) where: Base-Base interactions energy: -272.659 where: short stacking energy: -136.511 Base-Backbone interact. energy: -0.537 local terms energy: -168.488641 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -29.832 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: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -318.227555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.227555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.227555 (E_RNA) where: Base-Base interactions energy: -149.136 where: short stacking energy: -84.803 Base-Backbone interact. energy: -1.571 local terms energy: -167.520275 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -12.699 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: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -884.774973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.774973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.774973 (E_RNA) where: Base-Base interactions energy: -615.809 where: short stacking energy: -255.321 Base-Backbone interact. energy: -1.130 local terms energy: -267.836174 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -75.741 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: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -833.457667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.457667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.457667 (E_RNA) where: Base-Base interactions energy: -575.430 where: short stacking energy: -246.910 Base-Backbone interact. energy: -2.609 local terms energy: -255.418790 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -72.581 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: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -795.011119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.011119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.011119 (E_RNA) where: Base-Base interactions energy: -545.093 where: short stacking energy: -236.281 Base-Backbone interact. energy: -0.623 local terms energy: -249.294513 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -70.188 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: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -777.785205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.785205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.785205 (E_RNA) where: Base-Base interactions energy: -546.842 where: short stacking energy: -228.412 Base-Backbone interact. energy: 0.480 local terms energy: -231.423182 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -63.270 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: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -730.501970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.501970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.501970 (E_RNA) where: Base-Base interactions energy: -505.619 where: short stacking energy: -217.390 Base-Backbone interact. energy: 0.721 local terms energy: -225.603411 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -60.677 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: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -710.628692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.628692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.628692 (E_RNA) where: Base-Base interactions energy: -470.786 where: short stacking energy: -214.596 Base-Backbone interact. energy: 0.776 local terms energy: -240.618865 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -65.150 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: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -513.456694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.456694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.456694 (E_RNA) where: Base-Base interactions energy: -341.206 where: short stacking energy: -125.019 Base-Backbone interact. energy: 1.465 local terms energy: -173.716035 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -29.897 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: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -536.323676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.323676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.323676 (E_RNA) where: Base-Base interactions energy: -343.718 where: short stacking energy: -153.484 Base-Backbone interact. energy: -0.787 local terms energy: -191.818840 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -34.587 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: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -436.649638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.649638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.649638 (E_RNA) where: Base-Base interactions energy: -260.788 where: short stacking energy: -126.198 Base-Backbone interact. energy: 0.132 local terms energy: -175.993363 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -21.431 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: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -290.887341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.887341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.887341 (E_RNA) where: Base-Base interactions energy: -148.276 where: short stacking energy: -63.099 Base-Backbone interact. energy: -1.711 local terms energy: -140.900690 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: 6.121 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: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -883.952669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.952669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.952669 (E_RNA) where: Base-Base interactions energy: -614.560 where: short stacking energy: -278.348 Base-Backbone interact. energy: -0.688 local terms energy: -268.704472 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -80.543 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: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -844.975896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.975896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.975896 (E_RNA) where: Base-Base interactions energy: -595.857 where: short stacking energy: -254.503 Base-Backbone interact. energy: -0.313 local terms energy: -248.806585 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -53.744 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -74.388 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: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -843.037515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.037515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.037515 (E_RNA) where: Base-Base interactions energy: -576.948 where: short stacking energy: -262.255 Base-Backbone interact. energy: -3.550 local terms energy: -262.539158 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -77.451 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -759.325525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.325525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.325525 (E_RNA) where: Base-Base interactions energy: -509.645 where: short stacking energy: -229.936 Base-Backbone interact. energy: -1.850 local terms energy: -247.829992 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -62.572 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: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -746.279979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.279979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.279979 (E_RNA) where: Base-Base interactions energy: -510.758 where: short stacking energy: -221.021 Base-Backbone interact. energy: -0.780 local terms energy: -234.741642 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -63.942 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: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -658.980288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.980288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.980288 (E_RNA) where: Base-Base interactions energy: -451.366 where: short stacking energy: -204.001 Base-Backbone interact. energy: -1.023 local terms energy: -206.591792 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -54.263 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: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -517.657363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.657363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.657363 (E_RNA) where: Base-Base interactions energy: -340.471 where: short stacking energy: -156.335 Base-Backbone interact. energy: -1.434 local terms energy: -175.752910 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -37.207 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: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -520.387635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.387635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.387635 (E_RNA) where: Base-Base interactions energy: -337.203 where: short stacking energy: -148.872 Base-Backbone interact. energy: 3.367 local terms energy: -186.552470 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -35.639 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: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -465.886542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.886542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.886542 (E_RNA) where: Base-Base interactions energy: -278.292 where: short stacking energy: -131.683 Base-Backbone interact. energy: -1.011 local terms energy: -186.583895 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -28.953 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: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -296.849092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.849092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.849092 (E_RNA) where: Base-Base interactions energy: -157.295 where: short stacking energy: -98.588 Base-Backbone interact. energy: -1.333 local terms energy: -138.220598 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -18.918 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -880.642404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.642404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.642404 (E_RNA) where: Base-Base interactions energy: -599.645 where: short stacking energy: -263.060 Base-Backbone interact. energy: 1.499 local terms energy: -282.496982 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -46.383 tors. eta vs tors. theta energy: -82.240 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: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -828.961569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.961569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.961569 (E_RNA) where: Base-Base interactions energy: -574.244 where: short stacking energy: -240.297 Base-Backbone interact. energy: -2.494 local terms energy: -252.223197 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -49.138 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -70.640 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: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -805.456392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.456392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.456392 (E_RNA) where: Base-Base interactions energy: -552.303 where: short stacking energy: -242.262 Base-Backbone interact. energy: 1.632 local terms energy: -254.785258 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -77.082 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: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -750.544928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.544928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.544928 (E_RNA) where: Base-Base interactions energy: -517.634 where: short stacking energy: -227.462 Base-Backbone interact. energy: 1.039 local terms energy: -233.950469 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -53.653 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: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -767.937233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.937233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.937233 (E_RNA) where: Base-Base interactions energy: -551.357 where: short stacking energy: -233.056 Base-Backbone interact. energy: 0.795 local terms energy: -217.374700 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -70.231 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: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -658.846489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.846489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.846489 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -191.851 Base-Backbone interact. energy: -0.508 local terms energy: -228.810178 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -37.502 tors. eta vs tors. theta energy: -48.682 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: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -535.637935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.637935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.637935 (E_RNA) where: Base-Base interactions energy: -357.829 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.231 local terms energy: -177.577685 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -33.123 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: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -492.181567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.181567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.181567 (E_RNA) where: Base-Base interactions energy: -321.994 where: short stacking energy: -145.627 Base-Backbone interact. energy: 0.977 local terms energy: -171.164208 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -22.808 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -452.566964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.566964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.566964 (E_RNA) where: Base-Base interactions energy: -296.511 where: short stacking energy: -136.552 Base-Backbone interact. energy: 2.132 local terms energy: -158.187633 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -20.225 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: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -314.389655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.389655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.389655 (E_RNA) where: Base-Base interactions energy: -156.647 where: short stacking energy: -91.483 Base-Backbone interact. energy: -0.427 local terms energy: -157.315860 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -6.453 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: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -886.296174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.296174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.296174 (E_RNA) where: Base-Base interactions energy: -616.864 where: short stacking energy: -256.365 Base-Backbone interact. energy: -2.490 local terms energy: -266.942814 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -44.334 tors. eta vs tors. theta energy: -76.106 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: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -830.146456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.146456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.146456 (E_RNA) where: Base-Base interactions energy: -576.650 where: short stacking energy: -245.836 Base-Backbone interact. energy: -3.873 local terms energy: -249.623600 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -72.287 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: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -813.606982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.606982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.606982 (E_RNA) where: Base-Base interactions energy: -555.379 where: short stacking energy: -251.074 Base-Backbone interact. energy: -0.232 local terms energy: -257.995477 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -71.473 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: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -781.191151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.191151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.191151 (E_RNA) where: Base-Base interactions energy: -537.586 where: short stacking energy: -236.539 Base-Backbone interact. energy: -1.306 local terms energy: -242.299154 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -64.157 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: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -733.155392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.155392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.155392 (E_RNA) where: Base-Base interactions energy: -489.974 where: short stacking energy: -207.212 Base-Backbone interact. energy: -0.344 local terms energy: -242.838268 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -58.767 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: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -658.763111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.763111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.763111 (E_RNA) where: Base-Base interactions energy: -438.569 where: short stacking energy: -190.372 Base-Backbone interact. energy: -0.630 local terms energy: -219.564204 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -51.772 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: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -571.532796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.532796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.532796 (E_RNA) where: Base-Base interactions energy: -383.652 where: short stacking energy: -184.318 Base-Backbone interact. energy: 0.779 local terms energy: -188.659390 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -32.545 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: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -487.136122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.136122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.136122 (E_RNA) where: Base-Base interactions energy: -305.082 where: short stacking energy: -148.672 Base-Backbone interact. energy: -1.089 local terms energy: -180.965055 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -38.520 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: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -447.203853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.203853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.203853 (E_RNA) where: Base-Base interactions energy: -269.155 where: short stacking energy: -129.987 Base-Backbone interact. energy: -1.182 local terms energy: -176.866854 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -25.948 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: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -306.973733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.973733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.973733 (E_RNA) where: Base-Base interactions energy: -167.503 where: short stacking energy: -88.757 Base-Backbone interact. energy: -0.174 local terms energy: -139.297042 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -10.956 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: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -884.849209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.849209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.849209 (E_RNA) where: Base-Base interactions energy: -617.918 where: short stacking energy: -274.611 Base-Backbone interact. energy: -1.345 local terms energy: -265.587059 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -79.757 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: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -850.082310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.082310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.082310 (E_RNA) where: Base-Base interactions energy: -585.746 where: short stacking energy: -250.881 Base-Backbone interact. energy: -1.688 local terms energy: -262.648820 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -59.517 flat angles P-C4'-P energy: -39.520 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: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -816.476318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.476318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.476318 (E_RNA) where: Base-Base interactions energy: -556.326 where: short stacking energy: -258.674 Base-Backbone interact. energy: -1.415 local terms energy: -258.734693 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -30.423 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: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -779.954889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.954889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.954889 (E_RNA) where: Base-Base interactions energy: -541.954 where: short stacking energy: -225.179 Base-Backbone interact. energy: -3.084 local terms energy: -234.916937 where: bonds (distance) C4'-P energy: -45.150 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -63.586 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: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -742.916356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.916356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.916356 (E_RNA) where: Base-Base interactions energy: -518.074 where: short stacking energy: -215.957 Base-Backbone interact. energy: -1.088 local terms energy: -223.753636 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -53.643 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: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -646.536123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.536123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.536123 (E_RNA) where: Base-Base interactions energy: -446.780 where: short stacking energy: -204.861 Base-Backbone interact. energy: -1.085 local terms energy: -198.670576 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -44.673 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: 358 Temperature: 1.200000 Total energy: -539.636160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.636160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.636160 (E_RNA) where: Base-Base interactions energy: -366.308 where: short stacking energy: -164.890 Base-Backbone interact. energy: 0.914 local terms energy: -174.242093 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -24.953 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: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -486.744078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.744078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.744078 (E_RNA) where: Base-Base interactions energy: -312.480 where: short stacking energy: -147.617 Base-Backbone interact. energy: -1.002 local terms energy: -173.261802 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -32.065 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: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -440.861590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.861590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.861590 (E_RNA) where: Base-Base interactions energy: -275.581 where: short stacking energy: -138.252 Base-Backbone interact. energy: -1.936 local terms energy: -163.345385 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -24.275 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: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -319.808124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.808124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.808124 (E_RNA) where: Base-Base interactions energy: -168.810 where: short stacking energy: -86.687 Base-Backbone interact. energy: -1.090 local terms energy: -149.908050 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -2.515 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: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -882.093331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.093331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.093331 (E_RNA) where: Base-Base interactions energy: -614.926 where: short stacking energy: -256.178 Base-Backbone interact. energy: -0.525 local terms energy: -266.642035 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -76.208 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: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -822.725239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.725239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.725239 (E_RNA) where: Base-Base interactions energy: -571.184 where: short stacking energy: -254.682 Base-Backbone interact. energy: -0.366 local terms energy: -251.175393 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -74.266 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: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -831.323492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.323492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.323492 (E_RNA) where: Base-Base interactions energy: -583.243 where: short stacking energy: -249.469 Base-Backbone interact. energy: -0.088 local terms energy: -247.992274 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -72.017 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: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -778.035827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.035827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.035827 (E_RNA) where: Base-Base interactions energy: -553.261 where: short stacking energy: -232.917 Base-Backbone interact. energy: 0.171 local terms energy: -224.945755 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -47.687 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -65.820 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -733.293522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.293522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.293522 (E_RNA) where: Base-Base interactions energy: -500.115 where: short stacking energy: -213.547 Base-Backbone interact. energy: -0.011 local terms energy: -233.167758 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -63.380 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: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -670.297926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.297926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.297926 (E_RNA) where: Base-Base interactions energy: -460.997 where: short stacking energy: -198.289 Base-Backbone interact. energy: -1.358 local terms energy: -207.942924 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -48.474 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: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -595.591994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.591994 (E_RNA) where: Base-Base interactions energy: -395.655 where: short stacking energy: -175.364 Base-Backbone interact. energy: 1.464 local terms energy: -201.400387 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -41.911 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: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -465.939429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.939429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.939429 (E_RNA) where: Base-Base interactions energy: -293.237 where: short stacking energy: -136.995 Base-Backbone interact. energy: 1.816 local terms energy: -174.518072 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -23.093 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: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -475.825740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.825740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.825740 (E_RNA) where: Base-Base interactions energy: -314.063 where: short stacking energy: -141.451 Base-Backbone interact. energy: -0.280 local terms energy: -161.483104 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -29.239 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: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -326.665623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.665623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.665623 (E_RNA) where: Base-Base interactions energy: -165.891 where: short stacking energy: -99.872 Base-Backbone interact. energy: -0.831 local terms energy: -159.943212 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -10.403 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: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -880.588099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.588099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.588099 (E_RNA) where: Base-Base interactions energy: -606.604 where: short stacking energy: -254.994 Base-Backbone interact. energy: -1.793 local terms energy: -272.191418 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -57.481 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -79.355 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: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -845.036703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.036703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.036703 (E_RNA) where: Base-Base interactions energy: -577.512 where: short stacking energy: -263.699 Base-Backbone interact. energy: -0.863 local terms energy: -266.661095 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -55.694 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -76.410 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: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -853.664117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.664117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.664117 (E_RNA) where: Base-Base interactions energy: -585.093 where: short stacking energy: -252.409 Base-Backbone interact. energy: 0.990 local terms energy: -269.561147 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -37.612 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: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -799.802970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.802970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.802970 (E_RNA) where: Base-Base interactions energy: -559.026 where: short stacking energy: -225.418 Base-Backbone interact. energy: -0.751 local terms energy: -240.025299 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -68.961 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: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -703.676789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.676789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.676789 (E_RNA) where: Base-Base interactions energy: -483.840 where: short stacking energy: -209.519 Base-Backbone interact. energy: -0.978 local terms energy: -218.859381 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -49.893 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -48.185 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: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -670.876658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.876658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.876658 (E_RNA) where: Base-Base interactions energy: -459.920 where: short stacking energy: -223.560 Base-Backbone interact. energy: 0.561 local terms energy: -211.517232 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -44.703 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -57.239 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: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -588.359481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.359481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.359481 (E_RNA) where: Base-Base interactions energy: -379.611 where: short stacking energy: -171.481 Base-Backbone interact. energy: 0.175 local terms energy: -208.923488 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -43.032 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: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -479.471999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.471999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.471999 (E_RNA) where: Base-Base interactions energy: -289.572 where: short stacking energy: -144.970 Base-Backbone interact. energy: -0.442 local terms energy: -189.457444 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -35.032 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: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -490.923507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.923507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.923507 (E_RNA) where: Base-Base interactions energy: -301.312 where: short stacking energy: -138.504 Base-Backbone interact. energy: -1.948 local terms energy: -187.663237 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -33.021 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: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -362.421053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.421053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.421053 (E_RNA) where: Base-Base interactions energy: -207.830 where: short stacking energy: -120.621 Base-Backbone interact. energy: 0.297 local terms energy: -154.888634 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -21.925 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: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -885.726422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.726422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.726422 (E_RNA) where: Base-Base interactions energy: -621.413 where: short stacking energy: -248.094 Base-Backbone interact. energy: -0.379 local terms energy: -263.934306 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -77.784 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: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -855.257945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.257945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.257945 (E_RNA) where: Base-Base interactions energy: -587.705 where: short stacking energy: -246.287 Base-Backbone interact. energy: -0.642 local terms energy: -266.910347 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -72.777 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: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -827.321436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.321436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.321436 (E_RNA) where: Base-Base interactions energy: -566.806 where: short stacking energy: -255.844 Base-Backbone interact. energy: -0.270 local terms energy: -260.245669 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -77.574 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: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -776.016209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.016209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.016209 (E_RNA) where: Base-Base interactions energy: -535.723 where: short stacking energy: -227.327 Base-Backbone interact. energy: -2.772 local terms energy: -237.521124 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -56.704 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: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -681.555310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.555310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.555310 (E_RNA) where: Base-Base interactions energy: -456.709 where: short stacking energy: -191.236 Base-Backbone interact. energy: 1.513 local terms energy: -226.358632 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -50.846 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: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -624.376170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.376170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.376170 (E_RNA) where: Base-Base interactions energy: -419.420 where: short stacking energy: -202.451 Base-Backbone interact. energy: -0.526 local terms energy: -204.429467 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -49.064 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: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -671.350440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.350440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.350440 (E_RNA) where: Base-Base interactions energy: -456.621 where: short stacking energy: -208.411 Base-Backbone interact. energy: -0.740 local terms energy: -213.988985 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -59.481 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: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -470.495738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.495738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.495738 (E_RNA) where: Base-Base interactions energy: -307.160 where: short stacking energy: -145.632 Base-Backbone interact. energy: 2.002 local terms energy: -165.337358 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -28.079 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: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -470.543169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.543169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.543169 (E_RNA) where: Base-Base interactions energy: -275.241 where: short stacking energy: -126.248 Base-Backbone interact. energy: -1.227 local terms energy: -194.074984 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -45.302 tors. eta vs tors. theta energy: -29.842 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: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -340.417473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.417473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.417473 (E_RNA) where: Base-Base interactions energy: -191.378 where: short stacking energy: -109.741 Base-Backbone interact. energy: 0.419 local terms energy: -149.458520 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -38.572 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -20.384 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: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -891.582791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.582791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.582791 (E_RNA) where: Base-Base interactions energy: -616.246 where: short stacking energy: -276.182 Base-Backbone interact. energy: -0.996 local terms energy: -274.339981 where: bonds (distance) C4'-P energy: -54.746 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -78.677 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: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -857.917609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.917609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.917609 (E_RNA) where: Base-Base interactions energy: -594.476 where: short stacking energy: -244.232 Base-Backbone interact. energy: -0.748 local terms energy: -262.693479 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -70.393 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: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -823.021246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.021246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.021246 (E_RNA) where: Base-Base interactions energy: -574.752 where: short stacking energy: -235.089 Base-Backbone interact. energy: -1.187 local terms energy: -247.082692 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -70.409 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: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -773.881692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.881692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.881692 (E_RNA) where: Base-Base interactions energy: -543.757 where: short stacking energy: -239.540 Base-Backbone interact. energy: 0.814 local terms energy: -230.938897 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -72.786 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: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -730.064891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.064891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.064891 (E_RNA) where: Base-Base interactions energy: -490.362 where: short stacking energy: -210.739 Base-Backbone interact. energy: 0.129 local terms energy: -239.831211 where: bonds (distance) C4'-P energy: -51.949 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -62.181 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: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -585.657789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.657789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.657789 (E_RNA) where: Base-Base interactions energy: -397.271 where: short stacking energy: -181.959 Base-Backbone interact. energy: -1.148 local terms energy: -187.238941 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -42.090 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: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -629.229226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.229226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.229226 (E_RNA) where: Base-Base interactions energy: -414.468 where: short stacking energy: -173.349 Base-Backbone interact. energy: 0.652 local terms energy: -215.412797 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -44.905 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: 362 Temperature: 1.250000 Total energy: -486.012153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.012153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.012153 (E_RNA) where: Base-Base interactions energy: -309.260 where: short stacking energy: -140.775 Base-Backbone interact. energy: -0.671 local terms energy: -176.081076 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -22.797 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: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -452.517453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.517453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.517453 (E_RNA) where: Base-Base interactions energy: -283.142 where: short stacking energy: -139.764 Base-Backbone interact. energy: -1.229 local terms energy: -168.146297 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -24.528 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: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -352.516241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.516241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.516241 (E_RNA) where: Base-Base interactions energy: -186.214 where: short stacking energy: -100.917 Base-Backbone interact. energy: -1.845 local terms energy: -164.457668 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -12.960 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: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -871.878645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.878645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.878645 (E_RNA) where: Base-Base interactions energy: -607.948 where: short stacking energy: -270.031 Base-Backbone interact. energy: -1.667 local terms energy: -262.263122 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -60.365 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -77.099 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: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -851.171217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.171217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.171217 (E_RNA) where: Base-Base interactions energy: -601.192 where: short stacking energy: -258.887 Base-Backbone interact. energy: 1.295 local terms energy: -251.273966 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -68.012 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: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -831.488930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.488930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.488930 (E_RNA) where: Base-Base interactions energy: -577.211 where: short stacking energy: -243.202 Base-Backbone interact. energy: -2.019 local terms energy: -252.258330 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -72.314 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: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -785.223611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.223611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.223611 (E_RNA) where: Base-Base interactions energy: -564.220 where: short stacking energy: -221.894 Base-Backbone interact. energy: 0.221 local terms energy: -221.224955 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -65.061 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: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -747.443521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.443521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.443521 (E_RNA) where: Base-Base interactions energy: -532.426 where: short stacking energy: -232.361 Base-Backbone interact. energy: -1.094 local terms energy: -213.922939 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -60.120 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: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -666.835589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.835589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.835589 (E_RNA) where: Base-Base interactions energy: -447.591 where: short stacking energy: -202.122 Base-Backbone interact. energy: -1.232 local terms energy: -218.012799 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -54.383 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: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -585.794593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.794593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.794593 (E_RNA) where: Base-Base interactions energy: -381.340 where: short stacking energy: -187.054 Base-Backbone interact. energy: -0.487 local terms energy: -203.967793 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -35.904 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: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -516.931708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.931708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.931708 (E_RNA) where: Base-Base interactions energy: -308.059 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.105 local terms energy: -208.767953 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -42.251 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: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -436.835443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.835443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.835443 (E_RNA) where: Base-Base interactions energy: -265.399 where: short stacking energy: -124.000 Base-Backbone interact. energy: -0.670 local terms energy: -170.765797 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -22.698 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: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -325.291059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.291059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.291059 (E_RNA) where: Base-Base interactions energy: -170.179 where: short stacking energy: -97.587 Base-Backbone interact. energy: -0.500 local terms energy: -154.611972 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -9.851 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: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -882.139307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.139307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.139307 (E_RNA) where: Base-Base interactions energy: -623.410 where: short stacking energy: -272.733 Base-Backbone interact. energy: -1.208 local terms energy: -257.521097 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -55.877 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -75.437 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: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -853.034196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.034196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.034196 (E_RNA) where: Base-Base interactions energy: -600.665 where: short stacking energy: -245.365 Base-Backbone interact. energy: 0.581 local terms energy: -252.950030 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -74.172 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -820.867453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.867453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.867453 (E_RNA) where: Base-Base interactions energy: -564.167 where: short stacking energy: -227.206 Base-Backbone interact. energy: -1.562 local terms energy: -255.138949 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -70.495 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: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -806.503543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.503543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.503543 (E_RNA) where: Base-Base interactions energy: -551.061 where: short stacking energy: -244.146 Base-Backbone interact. energy: 1.173 local terms energy: -256.616045 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -69.908 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: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -780.732063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.732063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.732063 (E_RNA) where: Base-Base interactions energy: -522.956 where: short stacking energy: -245.294 Base-Backbone interact. energy: -0.465 local terms energy: -257.311128 where: bonds (distance) C4'-P energy: -55.557 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -75.268 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: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -648.687677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.687677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.687677 (E_RNA) where: Base-Base interactions energy: -425.200 where: short stacking energy: -191.907 Base-Backbone interact. energy: -1.608 local terms energy: -221.879551 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -45.305 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: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -627.254436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.254436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.254436 (E_RNA) where: Base-Base interactions energy: -429.573 where: short stacking energy: -186.639 Base-Backbone interact. energy: 1.351 local terms energy: -199.033133 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -41.438 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: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -503.517338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.517338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.517338 (E_RNA) where: Base-Base interactions energy: -323.288 where: short stacking energy: -157.251 Base-Backbone interact. energy: -1.229 local terms energy: -179.000254 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -35.022 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: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -451.140118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.140118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.140118 (E_RNA) where: Base-Base interactions energy: -277.325 where: short stacking energy: -139.324 Base-Backbone interact. energy: -0.370 local terms energy: -173.445051 where: bonds (distance) C4'-P energy: -35.707 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -27.066 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: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -279.941849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.941849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.941849 (E_RNA) where: Base-Base interactions energy: -157.340 where: short stacking energy: -80.763 Base-Backbone interact. energy: 4.865 local terms energy: -127.467077 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -10.075 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: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -881.882576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.882576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.882576 (E_RNA) where: Base-Base interactions energy: -605.495 where: short stacking energy: -251.012 Base-Backbone interact. energy: -0.999 local terms energy: -275.388989 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -59.067 flat angles P-C4'-P energy: -41.223 tors. eta vs tors. theta energy: -75.782 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: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -856.531232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.531232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.531232 (E_RNA) where: Base-Base interactions energy: -593.090 where: short stacking energy: -243.051 Base-Backbone interact. energy: -1.691 local terms energy: -261.750403 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -70.594 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: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -833.650503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.650503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.650503 (E_RNA) where: Base-Base interactions energy: -577.434 where: short stacking energy: -239.346 Base-Backbone interact. energy: -1.453 local terms energy: -254.762798 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -59.207 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -72.319 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: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -797.793996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.793996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.793996 (E_RNA) where: Base-Base interactions energy: -568.652 where: short stacking energy: -239.442 Base-Backbone interact. energy: -0.877 local terms energy: -228.265263 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -61.582 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: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -808.055509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.055509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.055509 (E_RNA) where: Base-Base interactions energy: -531.826 where: short stacking energy: -245.764 Base-Backbone interact. energy: -0.446 local terms energy: -275.784305 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -52.036 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -79.293 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: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -661.532609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.532609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.532609 (E_RNA) where: Base-Base interactions energy: -455.558 where: short stacking energy: -201.338 Base-Backbone interact. energy: -0.350 local terms energy: -205.623997 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -47.163 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: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -648.059001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.059001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.059001 (E_RNA) where: Base-Base interactions energy: -449.779 where: short stacking energy: -188.616 Base-Backbone interact. energy: -0.384 local terms energy: -197.896046 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -50.444 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: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -504.920341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.920341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.920341 (E_RNA) where: Base-Base interactions energy: -332.802 where: short stacking energy: -143.507 Base-Backbone interact. energy: 2.259 local terms energy: -174.376853 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -29.523 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: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -420.175089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.175089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.175089 (E_RNA) where: Base-Base interactions energy: -275.107 where: short stacking energy: -127.456 Base-Backbone interact. energy: 0.392 local terms energy: -145.460326 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -11.088 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: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -333.024988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.024988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.024988 (E_RNA) where: Base-Base interactions energy: -181.167 where: short stacking energy: -89.561 Base-Backbone interact. energy: 1.156 local terms energy: -153.013959 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -4.012 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: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -887.294728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.294728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.294728 (E_RNA) where: Base-Base interactions energy: -624.411 where: short stacking energy: -270.920 Base-Backbone interact. energy: -0.767 local terms energy: -262.117077 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -81.765 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: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -870.423016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.423016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.423016 (E_RNA) where: Base-Base interactions energy: -605.059 where: short stacking energy: -259.083 Base-Backbone interact. energy: -1.762 local terms energy: -263.601263 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -75.716 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: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -807.414772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.414772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.414772 (E_RNA) where: Base-Base interactions energy: -559.050 where: short stacking energy: -237.799 Base-Backbone interact. energy: -1.604 local terms energy: -246.761437 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -70.436 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -769.110978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.110978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.110978 (E_RNA) where: Base-Base interactions energy: -540.067 where: short stacking energy: -225.395 Base-Backbone interact. energy: -1.588 local terms energy: -227.456328 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -54.948 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: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -809.402603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.402603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.402603 (E_RNA) where: Base-Base interactions energy: -565.393 where: short stacking energy: -258.443 Base-Backbone interact. energy: -0.006 local terms energy: -244.003996 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -73.566 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: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -639.696681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.696681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.696681 (E_RNA) where: Base-Base interactions energy: -432.497 where: short stacking energy: -195.960 Base-Backbone interact. energy: 2.813 local terms energy: -210.012321 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -50.653 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: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -644.998933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.998933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.998933 (E_RNA) where: Base-Base interactions energy: -437.139 where: short stacking energy: -190.776 Base-Backbone interact. energy: -0.800 local terms energy: -207.060181 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -51.115 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: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -504.927090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.927090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.927090 (E_RNA) where: Base-Base interactions energy: -325.262 where: short stacking energy: -156.028 Base-Backbone interact. energy: -1.940 local terms energy: -177.725434 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -31.006 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: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -430.202641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.202641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.202641 (E_RNA) where: Base-Base interactions energy: -279.350 where: short stacking energy: -138.972 Base-Backbone interact. energy: -0.082 local terms energy: -150.770807 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -27.076 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: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -316.222688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.222688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.222688 (E_RNA) where: Base-Base interactions energy: -176.046 where: short stacking energy: -104.231 Base-Backbone interact. energy: -0.604 local terms energy: -139.572652 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -16.135 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: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -886.079029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.079029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.079029 (E_RNA) where: Base-Base interactions energy: -606.392 where: short stacking energy: -260.629 Base-Backbone interact. energy: 0.534 local terms energy: -280.221398 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -82.644 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: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -856.706509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.706509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.706509 (E_RNA) where: Base-Base interactions energy: -592.326 where: short stacking energy: -237.810 Base-Backbone interact. energy: -1.860 local terms energy: -262.520973 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -75.967 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: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -821.315926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.315926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.315926 (E_RNA) where: Base-Base interactions energy: -566.974 where: short stacking energy: -229.220 Base-Backbone interact. energy: -1.066 local terms energy: -253.275803 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -67.931 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: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -797.348264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.348264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.348264 (E_RNA) where: Base-Base interactions energy: -564.778 where: short stacking energy: -228.185 Base-Backbone interact. energy: -0.227 local terms energy: -232.343041 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -65.413 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: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -753.920069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.920069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.920069 (E_RNA) where: Base-Base interactions energy: -503.413 where: short stacking energy: -227.882 Base-Backbone interact. energy: -1.927 local terms energy: -248.580459 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -65.621 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: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -674.788101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.788101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.788101 (E_RNA) where: Base-Base interactions energy: -455.086 where: short stacking energy: -200.726 Base-Backbone interact. energy: -0.396 local terms energy: -219.305599 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -48.404 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: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -587.526051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.526051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.526051 (E_RNA) where: Base-Base interactions energy: -387.667 where: short stacking energy: -177.264 Base-Backbone interact. energy: 0.920 local terms energy: -200.779550 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -41.852 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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -507.921034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.921034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.921034 (E_RNA) where: Base-Base interactions energy: -303.121 where: short stacking energy: -131.956 Base-Backbone interact. energy: -0.981 local terms energy: -203.819087 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -31.665 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: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -452.684281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.684281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.684281 (E_RNA) where: Base-Base interactions energy: -290.871 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.764 local terms energy: -161.049439 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -33.972 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: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -318.903059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.903059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.903059 (E_RNA) where: Base-Base interactions energy: -182.238 where: short stacking energy: -97.001 Base-Backbone interact. energy: 1.056 local terms energy: -137.721080 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -10.405 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: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -885.084320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.084320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.084320 (E_RNA) where: Base-Base interactions energy: -618.211 where: short stacking energy: -266.565 Base-Backbone interact. energy: -0.285 local terms energy: -266.589059 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -76.333 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: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -855.316149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.316149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.316149 (E_RNA) where: Base-Base interactions energy: -589.751 where: short stacking energy: -246.399 Base-Backbone interact. energy: -0.937 local terms energy: -264.627872 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -74.956 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: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -811.741948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.741948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.741948 (E_RNA) where: Base-Base interactions energy: -569.533 where: short stacking energy: -236.660 Base-Backbone interact. energy: -1.129 local terms energy: -241.080409 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -70.097 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: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -791.795943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.795943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.795943 (E_RNA) where: Base-Base interactions energy: -551.263 where: short stacking energy: -239.342 Base-Backbone interact. energy: 0.059 local terms energy: -240.591612 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -68.366 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: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -676.367562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.367562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.367562 (E_RNA) where: Base-Base interactions energy: -444.116 where: short stacking energy: -187.873 Base-Backbone interact. energy: -0.263 local terms energy: -231.989326 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -54.396 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: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -755.310088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.310088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.310088 (E_RNA) where: Base-Base interactions energy: -537.439 where: short stacking energy: -232.526 Base-Backbone interact. energy: 0.126 local terms energy: -217.997027 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -66.554 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: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -586.727465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.727465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.727465 (E_RNA) where: Base-Base interactions energy: -381.017 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.669 local terms energy: -205.041620 where: bonds (distance) C4'-P energy: -51.800 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -45.427 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: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -491.033753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.033753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.033753 (E_RNA) where: Base-Base interactions energy: -295.856 where: short stacking energy: -158.617 Base-Backbone interact. energy: 1.797 local terms energy: -196.975002 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -31.124 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: 368 Temperature: 1.300000 Total energy: -449.970430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.970430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.970430 (E_RNA) where: Base-Base interactions energy: -271.532 where: short stacking energy: -133.124 Base-Backbone interact. energy: -0.333 local terms energy: -178.104895 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -23.897 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: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -339.863700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.863700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.863700 (E_RNA) where: Base-Base interactions energy: -186.450 where: short stacking energy: -101.402 Base-Backbone interact. energy: -1.419 local terms energy: -151.994315 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -19.026 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: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -879.954587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.954587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.954587 (E_RNA) where: Base-Base interactions energy: -598.138 where: short stacking energy: -256.951 Base-Backbone interact. energy: 0.401 local terms energy: -282.217481 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -76.425 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: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -852.954878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.954878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.954878 (E_RNA) where: Base-Base interactions energy: -589.128 where: short stacking energy: -242.946 Base-Backbone interact. energy: -0.284 local terms energy: -263.542903 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -38.016 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: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -795.440960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.440960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.440960 (E_RNA) where: Base-Base interactions energy: -546.626 where: short stacking energy: -234.272 Base-Backbone interact. energy: 1.895 local terms energy: -250.710605 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -65.396 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: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -806.657148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.657148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.657148 (E_RNA) where: Base-Base interactions energy: -563.714 where: short stacking energy: -225.863 Base-Backbone interact. energy: -1.426 local terms energy: -241.517207 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -57.699 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: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -686.524441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.524441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.524441 (E_RNA) where: Base-Base interactions energy: -455.698 where: short stacking energy: -208.721 Base-Backbone interact. energy: -1.988 local terms energy: -228.838156 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -60.798 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: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -764.343642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.343642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.343642 (E_RNA) where: Base-Base interactions energy: -524.925 where: short stacking energy: -244.075 Base-Backbone interact. energy: 0.383 local terms energy: -239.801275 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -75.579 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: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -580.055315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.055315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.055315 (E_RNA) where: Base-Base interactions energy: -379.528 where: short stacking energy: -173.944 Base-Backbone interact. energy: 0.212 local terms energy: -200.739617 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -41.352 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: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -490.586206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.586206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.586206 (E_RNA) where: Base-Base interactions energy: -298.494 where: short stacking energy: -149.998 Base-Backbone interact. energy: 0.596 local terms energy: -192.688160 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -50.471 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: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -470.090644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.090644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.090644 (E_RNA) where: Base-Base interactions energy: -300.108 where: short stacking energy: -131.869 Base-Backbone interact. energy: -0.349 local terms energy: -169.633844 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -28.841 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: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -369.769800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.769800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.769800 (E_RNA) where: Base-Base interactions energy: -232.688 where: short stacking energy: -111.596 Base-Backbone interact. energy: 2.328 local terms energy: -139.409487 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -12.137 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: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -885.770574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.770574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.770574 (E_RNA) where: Base-Base interactions energy: -609.316 where: short stacking energy: -259.837 Base-Backbone interact. energy: -0.237 local terms energy: -276.217729 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -60.248 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -84.029 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: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -859.037606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.037606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.037606 (E_RNA) where: Base-Base interactions energy: -611.669 where: short stacking energy: -258.972 Base-Backbone interact. energy: -2.891 local terms energy: -244.477735 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -72.544 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -811.730929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.730929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.730929 (E_RNA) where: Base-Base interactions energy: -573.047 where: short stacking energy: -240.573 Base-Backbone interact. energy: -1.443 local terms energy: -237.240526 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -63.995 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: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -782.992040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.992040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.992040 (E_RNA) where: Base-Base interactions energy: -554.243 where: short stacking energy: -223.689 Base-Backbone interact. energy: -1.027 local terms energy: -227.721744 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -66.399 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: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -781.533499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.533499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.533499 (E_RNA) where: Base-Base interactions energy: -538.016 where: short stacking energy: -238.264 Base-Backbone interact. energy: -0.363 local terms energy: -243.154687 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -78.392 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: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -658.273751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.273751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.273751 (E_RNA) where: Base-Base interactions energy: -439.620 where: short stacking energy: -196.385 Base-Backbone interact. energy: -0.790 local terms energy: -217.863827 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -37.294 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -50.886 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: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -618.112182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.112182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.112182 (E_RNA) where: Base-Base interactions energy: -414.288 where: short stacking energy: -178.540 Base-Backbone interact. energy: -0.509 local terms energy: -203.315479 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -44.667 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: 370 Temperature: 1.250000 Total energy: -483.513494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.513494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.513494 (E_RNA) where: Base-Base interactions energy: -301.045 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.836 local terms energy: -181.632123 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -33.870 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: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -444.276874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.276874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.276874 (E_RNA) where: Base-Base interactions energy: -287.379 where: short stacking energy: -138.038 Base-Backbone interact. energy: -0.946 local terms energy: -155.951196 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -22.301 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: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -423.887746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.887746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.887746 (E_RNA) where: Base-Base interactions energy: -264.897 where: short stacking energy: -104.079 Base-Backbone interact. energy: 2.287 local terms energy: -161.277834 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -14.736 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: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -891.492685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.492685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.492685 (E_RNA) where: Base-Base interactions energy: -620.050 where: short stacking energy: -252.065 Base-Backbone interact. energy: 0.154 local terms energy: -271.596915 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -78.506 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: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -872.024201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.024201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.024201 (E_RNA) where: Base-Base interactions energy: -613.503 where: short stacking energy: -256.484 Base-Backbone interact. energy: -1.188 local terms energy: -257.333457 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -74.410 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: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -802.418006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.418006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.418006 (E_RNA) where: Base-Base interactions energy: -562.541 where: short stacking energy: -240.585 Base-Backbone interact. energy: -0.429 local terms energy: -239.448036 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -58.729 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: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -786.037832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.037832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.037832 (E_RNA) where: Base-Base interactions energy: -539.823 where: short stacking energy: -243.834 Base-Backbone interact. energy: -0.480 local terms energy: -245.734903 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -74.131 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: 371 Temperature: 1.100000 Total energy: -744.370175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.370175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.370175 (E_RNA) where: Base-Base interactions energy: -525.644 where: short stacking energy: -230.913 Base-Backbone interact. energy: -0.278 local terms energy: -218.448141 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -69.730 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: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -598.411188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.411188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.411188 (E_RNA) where: Base-Base interactions energy: -387.710 where: short stacking energy: -186.725 Base-Backbone interact. energy: -0.210 local terms energy: -210.490734 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -49.847 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: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -585.222879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.222879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.222879 (E_RNA) where: Base-Base interactions energy: -406.621 where: short stacking energy: -170.308 Base-Backbone interact. energy: -1.016 local terms energy: -177.585839 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -26.101 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: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -485.052994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.052994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.052994 (E_RNA) where: Base-Base interactions energy: -305.744 where: short stacking energy: -143.398 Base-Backbone interact. energy: 0.891 local terms energy: -180.199966 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -33.949 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: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -440.121286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.121286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.121286 (E_RNA) where: Base-Base interactions energy: -260.484 where: short stacking energy: -112.443 Base-Backbone interact. energy: -0.319 local terms energy: -179.318819 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -24.107 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: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -427.978062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.978062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.978062 (E_RNA) where: Base-Base interactions energy: -264.635 where: short stacking energy: -118.851 Base-Backbone interact. energy: 0.641 local terms energy: -163.984080 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -18.825 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -876.360000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.360000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.360000 (E_RNA) where: Base-Base interactions energy: -622.250 where: short stacking energy: -248.357 Base-Backbone interact. energy: -1.113 local terms energy: -252.996865 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -76.732 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: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -849.404068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.404068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.404068 (E_RNA) where: Base-Base interactions energy: -594.903 where: short stacking energy: -247.187 Base-Backbone interact. energy: 0.430 local terms energy: -254.930515 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -76.723 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: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -822.189883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.189883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.189883 (E_RNA) where: Base-Base interactions energy: -554.648 where: short stacking energy: -252.308 Base-Backbone interact. energy: -1.812 local terms energy: -265.729768 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -77.018 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: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -802.278474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.278474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.278474 (E_RNA) where: Base-Base interactions energy: -558.768 where: short stacking energy: -225.106 Base-Backbone interact. energy: -0.508 local terms energy: -243.002594 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -41.379 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: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -774.818908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.818908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.818908 (E_RNA) where: Base-Base interactions energy: -550.988 where: short stacking energy: -233.614 Base-Backbone interact. energy: 0.335 local terms energy: -224.165828 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -67.733 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: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -597.573268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.573268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.573268 (E_RNA) where: Base-Base interactions energy: -391.858 where: short stacking energy: -181.732 Base-Backbone interact. energy: -2.248 local terms energy: -203.467104 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -43.734 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: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -579.479051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.479051 (E_RNA) where: Base-Base interactions energy: -384.525 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.613 local terms energy: -194.341026 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -37.443 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: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -496.045664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.045664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.045664 (E_RNA) where: Base-Base interactions energy: -320.390 where: short stacking energy: -143.829 Base-Backbone interact. energy: 0.130 local terms energy: -175.785655 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -26.667 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: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -441.935470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.935470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.935470 (E_RNA) where: Base-Base interactions energy: -265.069 where: short stacking energy: -122.506 Base-Backbone interact. energy: 0.566 local terms energy: -177.431711 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -18.912 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: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -451.173804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.173804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.173804 (E_RNA) where: Base-Base interactions energy: -280.344 where: short stacking energy: -130.719 Base-Backbone interact. energy: 0.910 local terms energy: -171.739914 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -18.743 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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -873.540972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.540972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.540972 (E_RNA) where: Base-Base interactions energy: -598.294 where: short stacking energy: -250.580 Base-Backbone interact. energy: -1.280 local terms energy: -273.966731 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -56.116 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -74.076 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: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -851.806900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.806900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.806900 (E_RNA) where: Base-Base interactions energy: -596.913 where: short stacking energy: -251.224 Base-Backbone interact. energy: 0.455 local terms energy: -255.349651 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -69.154 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: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -832.865506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.865506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.865506 (E_RNA) where: Base-Base interactions energy: -557.620 where: short stacking energy: -248.463 Base-Backbone interact. energy: -5.413 local terms energy: -269.832292 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -78.585 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: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -808.100856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.100856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.100856 (E_RNA) where: Base-Base interactions energy: -562.406 where: short stacking energy: -239.719 Base-Backbone interact. energy: 2.390 local terms energy: -248.085459 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -67.150 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: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -759.366268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.366268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.366268 (E_RNA) where: Base-Base interactions energy: -516.743 where: short stacking energy: -226.449 Base-Backbone interact. energy: -1.132 local terms energy: -241.491094 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -63.284 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: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -607.437487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.437487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.437487 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -179.933 Base-Backbone interact. energy: -1.225 local terms energy: -193.860923 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -46.258 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: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -590.104591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.104591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.104591 (E_RNA) where: Base-Base interactions energy: -375.729 where: short stacking energy: -186.435 Base-Backbone interact. energy: 1.061 local terms energy: -215.436880 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.624 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: 373 Temperature: 1.250000 Total energy: -485.577587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.577587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.577587 (E_RNA) where: Base-Base interactions energy: -307.852 where: short stacking energy: -130.119 Base-Backbone interact. energy: -0.688 local terms energy: -177.037524 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -26.357 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: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -474.803244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.803244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.803244 (E_RNA) where: Base-Base interactions energy: -305.727 where: short stacking energy: -124.564 Base-Backbone interact. energy: -2.662 local terms energy: -166.413656 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -16.516 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: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -453.625913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.625913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.625913 (E_RNA) where: Base-Base interactions energy: -286.368 where: short stacking energy: -140.881 Base-Backbone interact. energy: 0.574 local terms energy: -167.831603 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -23.042 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: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -882.072757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.072757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.072757 (E_RNA) where: Base-Base interactions energy: -612.486 where: short stacking energy: -258.038 Base-Backbone interact. energy: -0.501 local terms energy: -269.086210 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -55.102 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -80.263 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: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -853.219928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.219928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.219928 (E_RNA) where: Base-Base interactions energy: -586.567 where: short stacking energy: -243.362 Base-Backbone interact. energy: -0.743 local terms energy: -265.910664 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -37.515 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: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -816.594147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.594147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.594147 (E_RNA) where: Base-Base interactions energy: -560.648 where: short stacking energy: -248.477 Base-Backbone interact. energy: -0.738 local terms energy: -255.208263 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -33.628 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: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -772.757617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.757617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.757617 (E_RNA) where: Base-Base interactions energy: -545.698 where: short stacking energy: -205.503 Base-Backbone interact. energy: -2.025 local terms energy: -225.034427 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -57.479 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: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -772.347931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.347931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.347931 (E_RNA) where: Base-Base interactions energy: -525.139 where: short stacking energy: -234.279 Base-Backbone interact. energy: -1.035 local terms energy: -246.173315 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -67.457 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: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -651.921306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.921306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.921306 (E_RNA) where: Base-Base interactions energy: -428.499 where: short stacking energy: -198.149 Base-Backbone interact. energy: -0.308 local terms energy: -223.115123 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -57.625 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: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -604.835581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.835581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.835581 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -183.628 Base-Backbone interact. energy: -1.417 local terms energy: -205.428457 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -50.760 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: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -450.443641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.443641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.443641 (E_RNA) where: Base-Base interactions energy: -285.952 where: short stacking energy: -142.584 Base-Backbone interact. energy: -1.199 local terms energy: -163.292548 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -18.392 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: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -474.645163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.645163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.645163 (E_RNA) where: Base-Base interactions energy: -293.318 where: short stacking energy: -154.222 Base-Backbone interact. energy: 0.164 local terms energy: -181.491401 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -31.290 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: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -470.745655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.745655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.745655 (E_RNA) where: Base-Base interactions energy: -310.008 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.423 local terms energy: -160.314900 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -18.801 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: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -869.952615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.952615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.952615 (E_RNA) where: Base-Base interactions energy: -599.642 where: short stacking energy: -269.688 Base-Backbone interact. energy: -0.229 local terms energy: -270.081521 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -78.200 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: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -878.416167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.416167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.416167 (E_RNA) where: Base-Base interactions energy: -596.999 where: short stacking energy: -256.209 Base-Backbone interact. energy: -0.460 local terms energy: -280.957186 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -78.866 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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -828.351924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.351924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.351924 (E_RNA) where: Base-Base interactions energy: -567.507 where: short stacking energy: -258.721 Base-Backbone interact. energy: -0.264 local terms energy: -260.580769 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -38.218 tors. eta vs tors. theta energy: -73.825 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: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -804.778431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.778431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.778431 (E_RNA) where: Base-Base interactions energy: -556.090 where: short stacking energy: -236.907 Base-Backbone interact. energy: -0.389 local terms energy: -248.299084 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -66.237 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: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -763.992649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.992649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.992649 (E_RNA) where: Base-Base interactions energy: -519.860 where: short stacking energy: -215.106 Base-Backbone interact. energy: -0.135 local terms energy: -243.997359 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -65.846 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: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -634.549062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.549062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.549062 (E_RNA) where: Base-Base interactions energy: -428.040 where: short stacking energy: -197.527 Base-Backbone interact. energy: -0.854 local terms energy: -205.655218 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -51.769 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: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -581.586037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.586037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.586037 (E_RNA) where: Base-Base interactions energy: -385.642 where: short stacking energy: -167.236 Base-Backbone interact. energy: -1.210 local terms energy: -194.733472 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -32.400 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: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -487.867956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.867956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.867956 (E_RNA) where: Base-Base interactions energy: -309.688 where: short stacking energy: -152.323 Base-Backbone interact. energy: 0.152 local terms energy: -178.331146 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -29.627 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: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -467.157805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.157805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.157805 (E_RNA) where: Base-Base interactions energy: -304.549 where: short stacking energy: -142.826 Base-Backbone interact. energy: 0.004 local terms energy: -162.613225 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -16.322 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: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -420.164892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.164892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.164892 (E_RNA) where: Base-Base interactions energy: -280.824 where: short stacking energy: -140.446 Base-Backbone interact. energy: 0.665 local terms energy: -140.005139 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -23.350 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -894.655657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.655657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.655657 (E_RNA) where: Base-Base interactions energy: -614.977 where: short stacking energy: -265.505 Base-Backbone interact. energy: 0.129 local terms energy: -279.807676 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -76.273 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: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -848.476531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.476531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.476531 (E_RNA) where: Base-Base interactions energy: -591.105 where: short stacking energy: -252.862 Base-Backbone interact. energy: -1.082 local terms energy: -256.289779 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -76.245 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: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -812.797825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.797825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.797825 (E_RNA) where: Base-Base interactions energy: -564.081 where: short stacking energy: -237.746 Base-Backbone interact. energy: -0.898 local terms energy: -247.818338 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -64.802 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: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -804.783557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.783557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.783557 (E_RNA) where: Base-Base interactions energy: -548.058 where: short stacking energy: -246.943 Base-Backbone interact. energy: -1.002 local terms energy: -255.723933 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -76.204 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: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -755.562648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.562648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.562648 (E_RNA) where: Base-Base interactions energy: -529.357 where: short stacking energy: -236.898 Base-Backbone interact. energy: -1.161 local terms energy: -225.045492 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -65.310 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: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -626.615532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.615532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.615532 (E_RNA) where: Base-Base interactions energy: -407.474 where: short stacking energy: -200.845 Base-Backbone interact. energy: -0.307 local terms energy: -218.833848 where: bonds (distance) C4'-P energy: -48.568 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -51.323 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: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -579.618091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.618091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.618091 (E_RNA) where: Base-Base interactions energy: -386.035 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.826 local terms energy: -192.757909 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -41.204 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: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -490.230605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.230605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.230605 (E_RNA) where: Base-Base interactions energy: -312.043 where: short stacking energy: -144.999 Base-Backbone interact. energy: -0.029 local terms energy: -178.159015 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -29.934 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: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -455.685623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.685623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.685623 (E_RNA) where: Base-Base interactions energy: -307.393 where: short stacking energy: -138.595 Base-Backbone interact. energy: 0.018 local terms energy: -148.310596 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -31.012 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: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -413.113214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.113214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.113214 (E_RNA) where: Base-Base interactions energy: -247.496 where: short stacking energy: -122.310 Base-Backbone interact. energy: 2.294 local terms energy: -167.910931 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -16.290 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: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -885.049773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.049773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.049773 (E_RNA) where: Base-Base interactions energy: -625.885 where: short stacking energy: -268.444 Base-Backbone interact. energy: -1.274 local terms energy: -257.891580 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -78.733 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: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -856.966278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.966278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.966278 (E_RNA) where: Base-Base interactions energy: -596.078 where: short stacking energy: -245.613 Base-Backbone interact. energy: -1.823 local terms energy: -259.065174 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -72.236 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: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -819.734064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.734064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.734064 (E_RNA) where: Base-Base interactions energy: -574.620 where: short stacking energy: -242.509 Base-Backbone interact. energy: 1.852 local terms energy: -246.965894 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -38.822 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: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -820.884225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.884225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.884225 (E_RNA) where: Base-Base interactions energy: -560.180 where: short stacking energy: -260.035 Base-Backbone interact. energy: -0.955 local terms energy: -259.749569 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -55.758 flat angles P-C4'-P energy: -33.319 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: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -760.546079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.546079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.546079 (E_RNA) where: Base-Base interactions energy: -499.011 where: short stacking energy: -235.038 Base-Backbone interact. energy: -0.217 local terms energy: -261.318196 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -39.401 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: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -634.315462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.315462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.315462 (E_RNA) where: Base-Base interactions energy: -409.327 where: short stacking energy: -201.571 Base-Backbone interact. energy: -0.111 local terms energy: -224.876865 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -50.224 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: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -600.641102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.641102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.641102 (E_RNA) where: Base-Base interactions energy: -382.899 where: short stacking energy: -158.047 Base-Backbone interact. energy: 1.596 local terms energy: -219.338498 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -42.663 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: 377 Temperature: 1.250000 Total energy: -490.899345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.899345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.899345 (E_RNA) where: Base-Base interactions energy: -332.593 where: short stacking energy: -159.397 Base-Backbone interact. energy: -2.248 local terms energy: -156.057718 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -25.495 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: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -494.076519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.076519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.076519 (E_RNA) where: Base-Base interactions energy: -309.115 where: short stacking energy: -141.407 Base-Backbone interact. energy: -0.962 local terms energy: -183.999502 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -32.621 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -414.065444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.065444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.065444 (E_RNA) where: Base-Base interactions energy: -260.921 where: short stacking energy: -120.957 Base-Backbone interact. energy: 3.242 local terms energy: -156.385654 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -22.668 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: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -877.423265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.423265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.423265 (E_RNA) where: Base-Base interactions energy: -604.675 where: short stacking energy: -259.359 Base-Backbone interact. energy: -1.068 local terms energy: -271.679819 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -80.862 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: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -847.834871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.834871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.834871 (E_RNA) where: Base-Base interactions energy: -592.933 where: short stacking energy: -255.160 Base-Backbone interact. energy: -0.457 local terms energy: -254.444927 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -75.826 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: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -831.815360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.815360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.815360 (E_RNA) where: Base-Base interactions energy: -568.653 where: short stacking energy: -263.307 Base-Backbone interact. energy: -0.809 local terms energy: -262.353417 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -75.587 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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -816.821269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.821269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.821269 (E_RNA) where: Base-Base interactions energy: -575.025 where: short stacking energy: -251.238 Base-Backbone interact. energy: -1.933 local terms energy: -239.863437 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -67.700 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: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -741.341337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.341337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.341337 (E_RNA) where: Base-Base interactions energy: -510.965 where: short stacking energy: -227.856 Base-Backbone interact. energy: -1.397 local terms energy: -228.979529 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -61.311 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: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -618.875162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.875162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.875162 (E_RNA) where: Base-Base interactions energy: -416.144 where: short stacking energy: -184.925 Base-Backbone interact. energy: -0.560 local terms energy: -202.170872 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -37.582 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: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -596.287342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.287342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.287342 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -172.521 Base-Backbone interact. energy: 0.840 local terms energy: -197.677959 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -38.312 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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -478.892302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.892302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.892302 (E_RNA) where: Base-Base interactions energy: -292.748 where: short stacking energy: -144.178 Base-Backbone interact. energy: -0.828 local terms energy: -185.316276 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -30.645 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: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -484.739701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.739701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.739701 (E_RNA) where: Base-Base interactions energy: -297.040 where: short stacking energy: -143.391 Base-Backbone interact. energy: -0.364 local terms energy: -187.335699 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -29.045 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: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -438.691886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.691886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.691886 (E_RNA) where: Base-Base interactions energy: -277.139 where: short stacking energy: -137.634 Base-Backbone interact. energy: -0.588 local terms energy: -160.964769 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -25.534 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: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -899.024474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.024474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.024474 (E_RNA) where: Base-Base interactions energy: -630.863 where: short stacking energy: -268.422 Base-Backbone interact. energy: -2.204 local terms energy: -265.958254 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -78.038 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: 379 Temperature: 0.950000 Total energy: -858.282103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.282103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.282103 (E_RNA) where: Base-Base interactions energy: -599.239 where: short stacking energy: -271.139 Base-Backbone interact. energy: -1.914 local terms energy: -257.129709 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -82.093 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: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -846.685608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.685608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.685608 (E_RNA) where: Base-Base interactions energy: -581.759 where: short stacking energy: -248.995 Base-Backbone interact. energy: -1.345 local terms energy: -263.582190 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -75.407 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: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -792.281377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.281377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.281377 (E_RNA) where: Base-Base interactions energy: -538.367 where: short stacking energy: -230.400 Base-Backbone interact. energy: -1.191 local terms energy: -252.723101 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -42.287 tors. eta vs tors. theta energy: -68.285 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: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -720.649276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.649276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.649276 (E_RNA) where: Base-Base interactions energy: -483.721 where: short stacking energy: -213.643 Base-Backbone interact. energy: -0.263 local terms energy: -236.664851 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -64.613 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: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -670.933238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.933238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.933238 (E_RNA) where: Base-Base interactions energy: -447.552 where: short stacking energy: -222.875 Base-Backbone interact. energy: -0.662 local terms energy: -222.718972 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -27.613 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: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -597.110619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.110619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.110619 (E_RNA) where: Base-Base interactions energy: -390.322 where: short stacking energy: -175.209 Base-Backbone interact. energy: 0.019 local terms energy: -206.807307 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -42.204 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: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -478.116985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.116985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.116985 (E_RNA) where: Base-Base interactions energy: -303.322 where: short stacking energy: -141.575 Base-Backbone interact. energy: 0.197 local terms energy: -174.991111 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -26.459 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: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -484.534885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.534885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.534885 (E_RNA) where: Base-Base interactions energy: -299.721 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.222 local terms energy: -184.591633 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -31.289 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: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -408.426348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.426348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.426348 (E_RNA) where: Base-Base interactions energy: -255.242 where: short stacking energy: -113.468 Base-Backbone interact. energy: 2.068 local terms energy: -155.252474 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -10.654 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: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -897.351221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.351221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.351221 (E_RNA) where: Base-Base interactions energy: -623.090 where: short stacking energy: -269.765 Base-Backbone interact. energy: -0.195 local terms energy: -274.065706 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -41.665 tors. eta vs tors. theta energy: -78.518 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: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -842.749093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.749093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.749093 (E_RNA) where: Base-Base interactions energy: -595.036 where: short stacking energy: -255.547 Base-Backbone interact. energy: -5.653 local terms energy: -242.060266 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -74.239 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: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -837.936556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.936556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.936556 (E_RNA) where: Base-Base interactions energy: -597.711 where: short stacking energy: -237.521 Base-Backbone interact. energy: 3.871 local terms energy: -244.097140 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -68.180 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: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -798.401365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.401365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.401365 (E_RNA) where: Base-Base interactions energy: -553.273 where: short stacking energy: -237.095 Base-Backbone interact. energy: -2.437 local terms energy: -242.690960 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -63.743 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: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -704.734665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.734665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.734665 (E_RNA) where: Base-Base interactions energy: -468.629 where: short stacking energy: -208.947 Base-Backbone interact. energy: -2.529 local terms energy: -233.576805 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -56.910 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: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -731.032939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.032939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.032939 (E_RNA) where: Base-Base interactions energy: -509.115 where: short stacking energy: -212.995 Base-Backbone interact. energy: -0.595 local terms energy: -221.322931 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -29.166 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: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -605.763302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.763302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.763302 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -180.496 Base-Backbone interact. energy: 0.972 local terms energy: -207.880074 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -50.058 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: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -469.028488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.028488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.028488 (E_RNA) where: Base-Base interactions energy: -291.101 where: short stacking energy: -141.951 Base-Backbone interact. energy: 0.388 local terms energy: -178.315987 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -30.092 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: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -468.452767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.452767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.452767 (E_RNA) where: Base-Base interactions energy: -307.530 where: short stacking energy: -144.368 Base-Backbone interact. energy: -0.622 local terms energy: -160.301469 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -21.095 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: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -440.655435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.655435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.655435 (E_RNA) where: Base-Base interactions energy: -276.248 where: short stacking energy: -116.276 Base-Backbone interact. energy: -1.253 local terms energy: -163.154524 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.000 (S_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: 381 Temperature: 0.900000 Total energy: -872.579286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.579286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.579286 (E_RNA) where: Base-Base interactions energy: -609.944 where: short stacking energy: -266.226 Base-Backbone interact. energy: -1.560 local terms energy: -261.075594 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -42.871 tors. eta vs tors. theta energy: -77.657 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -859.691248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.691248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.691248 (E_RNA) where: Base-Base interactions energy: -585.745 where: short stacking energy: -273.749 Base-Backbone interact. energy: -0.247 local terms energy: -273.699279 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -79.201 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: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -846.709888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.709888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.709888 (E_RNA) where: Base-Base interactions energy: -593.071 where: short stacking energy: -256.660 Base-Backbone interact. energy: -1.741 local terms energy: -251.897086 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -72.179 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -780.096273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.096273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.096273 (E_RNA) where: Base-Base interactions energy: -547.750 where: short stacking energy: -237.709 Base-Backbone interact. energy: -0.810 local terms energy: -231.536847 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -31.674 tors. eta vs tors. theta energy: -62.780 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: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -687.014106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.014106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.014106 (E_RNA) where: Base-Base interactions energy: -458.166 where: short stacking energy: -205.977 Base-Backbone interact. energy: 0.722 local terms energy: -229.570169 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -49.307 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -56.059 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: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -687.836810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.836810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.836810 (E_RNA) where: Base-Base interactions energy: -496.153 where: short stacking energy: -226.158 Base-Backbone interact. energy: -0.361 local terms energy: -191.323740 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -55.021 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: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -587.763598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.763598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.763598 (E_RNA) where: Base-Base interactions energy: -388.858 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.419 local terms energy: -198.486242 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.620 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: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -525.356373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.356373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.356373 (E_RNA) where: Base-Base interactions energy: -352.977 where: short stacking energy: -154.033 Base-Backbone interact. energy: -0.142 local terms energy: -172.237577 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -26.251 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: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -460.695809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.695809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.695809 (E_RNA) where: Base-Base interactions energy: -272.605 where: short stacking energy: -118.860 Base-Backbone interact. energy: -0.906 local terms energy: -187.184934 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -29.750 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: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -392.982121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.982121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.982121 (E_RNA) where: Base-Base interactions energy: -247.809 where: short stacking energy: -126.972 Base-Backbone interact. energy: -1.134 local terms energy: -144.039159 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -14.648 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: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -878.754349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.754349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.754349 (E_RNA) where: Base-Base interactions energy: -610.219 where: short stacking energy: -257.110 Base-Backbone interact. energy: -1.683 local terms energy: -266.852301 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -73.787 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: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -841.443490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.443490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.443490 (E_RNA) where: Base-Base interactions energy: -590.788 where: short stacking energy: -255.497 Base-Backbone interact. energy: -2.801 local terms energy: -247.854291 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -70.103 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: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -847.689604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.689604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.689604 (E_RNA) where: Base-Base interactions energy: -602.349 where: short stacking energy: -237.597 Base-Backbone interact. energy: 3.605 local terms energy: -248.945609 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -64.395 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: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -768.402701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.402701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.402701 (E_RNA) where: Base-Base interactions energy: -537.563 where: short stacking energy: -230.892 Base-Backbone interact. energy: 4.006 local terms energy: -234.846362 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -64.375 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: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -690.817113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.817113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.817113 (E_RNA) where: Base-Base interactions energy: -466.651 where: short stacking energy: -195.059 Base-Backbone interact. energy: -0.146 local terms energy: -224.020450 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -54.649 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: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -678.570114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.570114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.570114 (E_RNA) where: Base-Base interactions energy: -460.602 where: short stacking energy: -190.757 Base-Backbone interact. energy: -1.626 local terms energy: -216.341593 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -53.650 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: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -593.648425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.648425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.648425 (E_RNA) where: Base-Base interactions energy: -391.355 where: short stacking energy: -173.133 Base-Backbone interact. energy: 0.376 local terms energy: -202.669066 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -38.369 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: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -526.787449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.787449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.787449 (E_RNA) where: Base-Base interactions energy: -346.295 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.218 local terms energy: -180.274078 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -38.963 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: 382 Temperature: 1.300000 Total energy: -459.413567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.413567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.413567 (E_RNA) where: Base-Base interactions energy: -292.682 where: short stacking energy: -142.425 Base-Backbone interact. energy: 3.528 local terms energy: -170.259422 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -26.387 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: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -409.516366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.516366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.516366 (E_RNA) where: Base-Base interactions energy: -251.969 where: short stacking energy: -118.351 Base-Backbone interact. energy: -0.514 local terms energy: -157.033804 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -19.882 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: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -871.627423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.627423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.627423 (E_RNA) where: Base-Base interactions energy: -608.032 where: short stacking energy: -262.262 Base-Backbone interact. energy: -0.321 local terms energy: -263.274264 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -73.694 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: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -841.289595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.289595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.289595 (E_RNA) where: Base-Base interactions energy: -562.653 where: short stacking energy: -255.281 Base-Backbone interact. energy: -0.658 local terms energy: -277.978769 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -78.900 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: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -829.644137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.644137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.644137 (E_RNA) where: Base-Base interactions energy: -586.568 where: short stacking energy: -233.572 Base-Backbone interact. energy: 1.322 local terms energy: -244.398979 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -59.876 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -74.710 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: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -772.968681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.968681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.968681 (E_RNA) where: Base-Base interactions energy: -544.307 where: short stacking energy: -224.279 Base-Backbone interact. energy: -0.378 local terms energy: -228.283715 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -68.150 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: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -728.112507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.112507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.112507 (E_RNA) where: Base-Base interactions energy: -507.911 where: short stacking energy: -214.241 Base-Backbone interact. energy: -0.584 local terms energy: -219.616858 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -63.294 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: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -614.817577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.817577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.817577 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -183.777 Base-Backbone interact. energy: -1.286 local terms energy: -182.687780 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -44.080 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: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -638.336237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.336237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.336237 (E_RNA) where: Base-Base interactions energy: -435.510 where: short stacking energy: -193.855 Base-Backbone interact. energy: 0.480 local terms energy: -203.306331 where: bonds (distance) C4'-P energy: -49.068 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -56.922 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: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -529.413051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.413051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.413051 (E_RNA) where: Base-Base interactions energy: -360.710 where: short stacking energy: -148.495 Base-Backbone interact. energy: -0.612 local terms energy: -168.091956 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -35.271 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: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -460.125395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.125395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.125395 (E_RNA) where: Base-Base interactions energy: -276.489 where: short stacking energy: -127.669 Base-Backbone interact. energy: -0.687 local terms energy: -182.949375 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -31.292 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: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -437.613858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.613858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.613858 (E_RNA) where: Base-Base interactions energy: -285.152 where: short stacking energy: -136.102 Base-Backbone interact. energy: -0.367 local terms energy: -152.094458 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -21.927 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: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -882.823409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.823409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.823409 (E_RNA) where: Base-Base interactions energy: -623.543 where: short stacking energy: -259.407 Base-Backbone interact. energy: -0.449 local terms energy: -258.831462 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -75.591 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: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -845.238241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.238241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.238241 (E_RNA) where: Base-Base interactions energy: -581.285 where: short stacking energy: -265.737 Base-Backbone interact. energy: -1.612 local terms energy: -262.341383 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -75.438 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: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -826.615733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.615733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.615733 (E_RNA) where: Base-Base interactions energy: -580.282 where: short stacking energy: -240.704 Base-Backbone interact. energy: -0.352 local terms energy: -245.981880 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -31.290 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: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -778.680233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.680233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.680233 (E_RNA) where: Base-Base interactions energy: -531.983 where: short stacking energy: -248.103 Base-Backbone interact. energy: -0.632 local terms energy: -246.065245 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -69.645 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: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -745.383662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.383662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.383662 (E_RNA) where: Base-Base interactions energy: -512.791 where: short stacking energy: -223.592 Base-Backbone interact. energy: -0.460 local terms energy: -232.133239 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -52.217 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -61.012 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: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -602.852309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.852309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.852309 (E_RNA) where: Base-Base interactions energy: -408.775 where: short stacking energy: -171.597 Base-Backbone interact. energy: 1.283 local terms energy: -195.359954 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -36.769 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: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -654.201716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.201716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.201716 (E_RNA) where: Base-Base interactions energy: -431.642 where: short stacking energy: -195.576 Base-Backbone interact. energy: 1.116 local terms energy: -223.675666 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -56.169 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: 384 Temperature: 1.250000 Total energy: -559.015873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.015873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.015873 (E_RNA) where: Base-Base interactions energy: -362.994 where: short stacking energy: -148.688 Base-Backbone interact. energy: -0.603 local terms energy: -195.418758 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -46.281 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: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -465.788754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.788754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.788754 (E_RNA) where: Base-Base interactions energy: -285.744 where: short stacking energy: -133.104 Base-Backbone interact. energy: -0.787 local terms energy: -179.257477 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -29.166 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: 384 Temperature: 1.350000 Total energy: -436.721436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.721436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.721436 (E_RNA) where: Base-Base interactions energy: -284.329 where: short stacking energy: -145.810 Base-Backbone interact. energy: 1.003 local terms energy: -153.395817 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -24.740 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: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -883.467513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.467513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.467513 (E_RNA) where: Base-Base interactions energy: -616.120 where: short stacking energy: -265.651 Base-Backbone interact. energy: -1.055 local terms energy: -266.291813 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -57.338 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -72.134 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: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -852.396228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.396228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.396228 (E_RNA) where: Base-Base interactions energy: -599.969 where: short stacking energy: -241.300 Base-Backbone interact. energy: -0.504 local terms energy: -251.922745 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -55.956 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -67.480 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -827.222407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.222407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.222407 (E_RNA) where: Base-Base interactions energy: -558.011 where: short stacking energy: -247.147 Base-Backbone interact. energy: -1.220 local terms energy: -267.991187 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -56.106 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -75.253 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: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -753.774106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.774106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.774106 (E_RNA) where: Base-Base interactions energy: -524.184 where: short stacking energy: -214.645 Base-Backbone interact. energy: 0.588 local terms energy: -230.178140 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -57.059 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: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -778.343469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.343469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.343469 (E_RNA) where: Base-Base interactions energy: -546.496 where: short stacking energy: -242.698 Base-Backbone interact. energy: -1.261 local terms energy: -230.586733 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -71.361 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: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -673.306909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.306909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.306909 (E_RNA) where: Base-Base interactions energy: -448.814 where: short stacking energy: -187.774 Base-Backbone interact. energy: -1.749 local terms energy: -222.743602 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -52.710 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: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -594.137589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.137589 (E_RNA) where: Base-Base interactions energy: -398.367 where: short stacking energy: -181.157 Base-Backbone interact. energy: -1.833 local terms energy: -193.937206 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -39.387 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: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -498.995223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.995223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.995223 (E_RNA) where: Base-Base interactions energy: -331.702 where: short stacking energy: -146.129 Base-Backbone interact. energy: -0.602 local terms energy: -166.691349 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -25.187 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: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -548.720819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.720819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.720819 (E_RNA) where: Base-Base interactions energy: -345.927 where: short stacking energy: -159.018 Base-Backbone interact. energy: -1.084 local terms energy: -201.709970 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -34.460 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: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -420.486483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.486483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.486483 (E_RNA) where: Base-Base interactions energy: -262.831 where: short stacking energy: -115.432 Base-Backbone interact. energy: -0.963 local terms energy: -156.692837 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -18.160 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: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -887.574615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.574615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.574615 (E_RNA) where: Base-Base interactions energy: -628.034 where: short stacking energy: -269.869 Base-Backbone interact. energy: -0.088 local terms energy: -259.451938 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -77.349 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: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -859.240956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.240956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.240956 (E_RNA) where: Base-Base interactions energy: -600.096 where: short stacking energy: -239.128 Base-Backbone interact. energy: -2.491 local terms energy: -256.653972 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -72.724 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: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -786.713685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.713685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.713685 (E_RNA) where: Base-Base interactions energy: -541.705 where: short stacking energy: -222.475 Base-Backbone interact. energy: -0.864 local terms energy: -244.144381 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -66.109 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: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -795.233362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.233362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.233362 (E_RNA) where: Base-Base interactions energy: -558.694 where: short stacking energy: -240.628 Base-Backbone interact. energy: -0.206 local terms energy: -236.333316 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -68.898 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: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -764.952769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.952769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.952769 (E_RNA) where: Base-Base interactions energy: -527.581 where: short stacking energy: -231.543 Base-Backbone interact. energy: -1.069 local terms energy: -236.301995 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -76.230 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: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -713.414462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.414462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.414462 (E_RNA) where: Base-Base interactions energy: -492.403 where: short stacking energy: -238.061 Base-Backbone interact. energy: -0.177 local terms energy: -220.834288 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -73.048 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: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -569.936963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.936963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.936963 (E_RNA) where: Base-Base interactions energy: -376.475 where: short stacking energy: -175.001 Base-Backbone interact. energy: -0.268 local terms energy: -193.193723 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -41.046 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: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -490.741374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.741374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.741374 (E_RNA) where: Base-Base interactions energy: -312.642 where: short stacking energy: -140.723 Base-Backbone interact. energy: -0.911 local terms energy: -177.187757 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -37.486 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -25.068 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -467.513622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.513622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.513622 (E_RNA) where: Base-Base interactions energy: -291.383 where: short stacking energy: -125.947 Base-Backbone interact. energy: -0.367 local terms energy: -175.763221 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -25.452 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: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -453.596732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.596732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.596732 (E_RNA) where: Base-Base interactions energy: -276.443 where: short stacking energy: -123.776 Base-Backbone interact. energy: -0.475 local terms energy: -176.678616 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -30.086 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: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -880.296533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.296533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.296533 (E_RNA) where: Base-Base interactions energy: -604.840 where: short stacking energy: -267.300 Base-Backbone interact. energy: -1.900 local terms energy: -273.556563 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -73.717 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: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -850.352982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.352982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.352982 (E_RNA) where: Base-Base interactions energy: -591.879 where: short stacking energy: -234.364 Base-Backbone interact. energy: -2.181 local terms energy: -256.292634 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -71.817 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: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -784.008191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.008191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.008191 (E_RNA) where: Base-Base interactions energy: -533.820 where: short stacking energy: -219.359 Base-Backbone interact. energy: 0.025 local terms energy: -250.213587 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -67.135 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: 387 Temperature: 1.050000 Total energy: -761.532269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.532269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.532269 (E_RNA) where: Base-Base interactions energy: -529.286 where: short stacking energy: -234.312 Base-Backbone interact. energy: -2.238 local terms energy: -230.008303 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -59.997 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: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -803.220913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.220913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.220913 (E_RNA) where: Base-Base interactions energy: -552.827 where: short stacking energy: -243.765 Base-Backbone interact. energy: -0.390 local terms energy: -250.004082 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -68.196 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: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -675.775162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.775162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.775162 (E_RNA) where: Base-Base interactions energy: -454.053 where: short stacking energy: -197.329 Base-Backbone interact. energy: 1.068 local terms energy: -222.790258 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -54.990 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: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -571.655742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.655742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.655742 (E_RNA) where: Base-Base interactions energy: -388.168 where: short stacking energy: -166.840 Base-Backbone interact. energy: 0.484 local terms energy: -183.971116 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -38.741 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: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -457.600882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.600882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.600882 (E_RNA) where: Base-Base interactions energy: -264.818 where: short stacking energy: -130.826 Base-Backbone interact. energy: -0.734 local terms energy: -192.049350 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -30.220 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: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -454.152236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.152236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.152236 (E_RNA) where: Base-Base interactions energy: -282.340 where: short stacking energy: -138.398 Base-Backbone interact. energy: -0.374 local terms energy: -171.437585 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -21.789 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: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -444.294579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.294579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.294579 (E_RNA) where: Base-Base interactions energy: -275.072 where: short stacking energy: -129.195 Base-Backbone interact. energy: -2.752 local terms energy: -166.470423 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -21.880 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: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -865.751657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.751657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.751657 (E_RNA) where: Base-Base interactions energy: -610.366 where: short stacking energy: -241.777 Base-Backbone interact. energy: -1.120 local terms energy: -254.265774 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -72.752 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: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -853.114647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.114647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.114647 (E_RNA) where: Base-Base interactions energy: -592.447 where: short stacking energy: -251.702 Base-Backbone interact. energy: -0.352 local terms energy: -260.316021 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -76.848 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: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -791.363533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.363533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.363533 (E_RNA) where: Base-Base interactions energy: -554.330 where: short stacking energy: -214.100 Base-Backbone interact. energy: -2.117 local terms energy: -234.915637 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -62.442 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: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -781.556302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.556302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.556302 (E_RNA) where: Base-Base interactions energy: -529.414 where: short stacking energy: -228.198 Base-Backbone interact. energy: -1.607 local terms energy: -250.535598 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -70.197 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: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -774.527925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.527925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.527925 (E_RNA) where: Base-Base interactions energy: -533.639 where: short stacking energy: -230.092 Base-Backbone interact. energy: 0.045 local terms energy: -240.934374 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -69.088 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: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -678.827287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.827287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.827287 (E_RNA) where: Base-Base interactions energy: -453.724 where: short stacking energy: -208.236 Base-Backbone interact. energy: -1.505 local terms energy: -223.598486 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -62.142 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: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -552.343502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.343502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.343502 (E_RNA) where: Base-Base interactions energy: -372.690 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.858 local terms energy: -178.795520 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -34.184 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: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -457.715281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.715281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.715281 (E_RNA) where: Base-Base interactions energy: -277.933 where: short stacking energy: -129.361 Base-Backbone interact. energy: -0.479 local terms energy: -179.303689 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -27.433 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: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -442.597134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.597134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.597134 (E_RNA) where: Base-Base interactions energy: -267.527 where: short stacking energy: -130.598 Base-Backbone interact. energy: 0.274 local terms energy: -175.344147 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -27.954 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: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -375.403968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.403968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.403968 (E_RNA) where: Base-Base interactions energy: -228.196 where: short stacking energy: -118.837 Base-Backbone interact. energy: 4.970 local terms energy: -152.177777 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -4.867 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: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -876.208537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.208537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.208537 (E_RNA) where: Base-Base interactions energy: -609.438 where: short stacking energy: -251.125 Base-Backbone interact. energy: -0.783 local terms energy: -265.987282 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -73.549 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: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -862.144851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.144851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.144851 (E_RNA) where: Base-Base interactions energy: -606.219 where: short stacking energy: -269.267 Base-Backbone interact. energy: -0.397 local terms energy: -255.529315 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -75.695 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: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -772.421322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.421322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.421322 (E_RNA) where: Base-Base interactions energy: -540.474 where: short stacking energy: -229.670 Base-Backbone interact. energy: 1.804 local terms energy: -233.751286 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -59.906 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: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -778.575297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.575297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.575297 (E_RNA) where: Base-Base interactions energy: -535.337 where: short stacking energy: -237.385 Base-Backbone interact. energy: -0.824 local terms energy: -242.413462 where: bonds (distance) C4'-P energy: -51.949 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -66.398 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: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -787.585621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.585621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.585621 (E_RNA) where: Base-Base interactions energy: -558.429 where: short stacking energy: -231.251 Base-Backbone interact. energy: -0.616 local terms energy: -228.540749 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -69.288 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: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -700.737500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.737500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.737500 (E_RNA) where: Base-Base interactions energy: -470.970 where: short stacking energy: -225.202 Base-Backbone interact. energy: -0.762 local terms energy: -229.005191 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -64.572 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: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -570.919912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.919912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.919912 (E_RNA) where: Base-Base interactions energy: -378.366 where: short stacking energy: -180.958 Base-Backbone interact. energy: 0.038 local terms energy: -192.592130 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -40.589 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: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -487.634444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.634444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.634444 (E_RNA) where: Base-Base interactions energy: -295.941 where: short stacking energy: -150.078 Base-Backbone interact. energy: -0.295 local terms energy: -191.399235 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -30.622 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: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -415.413050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.413050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.413050 (E_RNA) where: Base-Base interactions energy: -260.488 where: short stacking energy: -125.780 Base-Backbone interact. energy: -1.159 local terms energy: -153.766373 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -15.747 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: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -353.779325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.779325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.779325 (E_RNA) where: Base-Base interactions energy: -202.961 where: short stacking energy: -112.130 Base-Backbone interact. energy: -0.944 local terms energy: -149.874652 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -9.164 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: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -856.939666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.939666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.939666 (E_RNA) where: Base-Base interactions energy: -590.015 where: short stacking energy: -257.819 Base-Backbone interact. energy: -1.761 local terms energy: -265.163430 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -61.163 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -75.231 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: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -885.529632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.529632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.529632 (E_RNA) where: Base-Base interactions energy: -605.036 where: short stacking energy: -263.162 Base-Backbone interact. energy: -0.349 local terms energy: -280.144727 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -81.964 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: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -792.104147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.104147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.104147 (E_RNA) where: Base-Base interactions energy: -549.384 where: short stacking energy: -242.039 Base-Backbone interact. energy: -2.103 local terms energy: -240.617528 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -70.568 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: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -746.640960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.640960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.640960 (E_RNA) where: Base-Base interactions energy: -515.190 where: short stacking energy: -213.744 Base-Backbone interact. energy: -0.119 local terms energy: -231.332587 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -32.036 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: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -680.472245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.472245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.472245 (E_RNA) where: Base-Base interactions energy: -443.344 where: short stacking energy: -207.004 Base-Backbone interact. energy: -0.828 local terms energy: -236.300243 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -63.448 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: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -781.803405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.803405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.803405 (E_RNA) where: Base-Base interactions energy: -548.804 where: short stacking energy: -227.658 Base-Backbone interact. energy: -2.402 local terms energy: -230.597346 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -26.206 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: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -590.188695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.188695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.188695 (E_RNA) where: Base-Base interactions energy: -386.704 where: short stacking energy: -174.943 Base-Backbone interact. energy: 1.143 local terms energy: -204.627805 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -37.429 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: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -487.177184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.177184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.177184 (E_RNA) where: Base-Base interactions energy: -305.633 where: short stacking energy: -142.167 Base-Backbone interact. energy: -0.723 local terms energy: -180.821099 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -27.653 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: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -415.666035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.666035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.666035 (E_RNA) where: Base-Base interactions energy: -260.011 where: short stacking energy: -117.825 Base-Backbone interact. energy: -2.240 local terms energy: -153.415478 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -27.612 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: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -386.815980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.815980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.815980 (E_RNA) where: Base-Base interactions energy: -211.881 where: short stacking energy: -116.780 Base-Backbone interact. energy: -0.636 local terms energy: -174.298953 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -22.694 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: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -855.115160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.115160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.115160 (E_RNA) where: Base-Base interactions energy: -595.553 where: short stacking energy: -255.666 Base-Backbone interact. energy: -1.856 local terms energy: -257.706287 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -76.350 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: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -871.918148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.918148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.918148 (E_RNA) where: Base-Base interactions energy: -606.001 where: short stacking energy: -265.424 Base-Backbone interact. energy: -0.167 local terms energy: -265.750047 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -54.927 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -77.981 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: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -798.407305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.407305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.407305 (E_RNA) where: Base-Base interactions energy: -554.207 where: short stacking energy: -233.573 Base-Backbone interact. energy: -0.327 local terms energy: -243.873485 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -68.709 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: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -787.701002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.701002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.701002 (E_RNA) where: Base-Base interactions energy: -552.202 where: short stacking energy: -237.556 Base-Backbone interact. energy: -0.706 local terms energy: -234.792647 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -68.559 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: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -691.868068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.868068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.868068 (E_RNA) where: Base-Base interactions energy: -450.914 where: short stacking energy: -198.160 Base-Backbone interact. energy: -2.129 local terms energy: -238.824484 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -54.225 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: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -773.805702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.805702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.805702 (E_RNA) where: Base-Base interactions energy: -539.572 where: short stacking energy: -226.962 Base-Backbone interact. energy: -1.020 local terms energy: -233.213450 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -63.812 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: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -583.298552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.298552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.298552 (E_RNA) where: Base-Base interactions energy: -383.441 where: short stacking energy: -188.455 Base-Backbone interact. energy: 2.849 local terms energy: -202.706494 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -41.202 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: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -502.938050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.938050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.938050 (E_RNA) where: Base-Base interactions energy: -315.514 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.036 local terms energy: -187.387646 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -36.171 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: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -429.787162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.787162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.787162 (E_RNA) where: Base-Base interactions energy: -270.441 where: short stacking energy: -111.178 Base-Backbone interact. energy: 0.224 local terms energy: -159.569841 where: bonds (distance) C4'-P energy: -49.720 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -11.113 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: 391 Temperature: 1.350000 Total energy: -372.976299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.976299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.976299 (E_RNA) where: Base-Base interactions energy: -197.984 where: short stacking energy: -117.562 Base-Backbone interact. energy: -0.687 local terms energy: -174.305801 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -27.017 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: 392 Temperature: 0.900000 Total energy: -870.867023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.867023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.867023 (E_RNA) where: Base-Base interactions energy: -615.187 where: short stacking energy: -250.303 Base-Backbone interact. energy: -2.124 local terms energy: -253.555826 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -79.446 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: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -855.655458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.655458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.655458 (E_RNA) where: Base-Base interactions energy: -599.762 where: short stacking energy: -249.048 Base-Backbone interact. energy: -1.155 local terms energy: -254.737678 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -77.054 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: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -801.840205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.840205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.840205 (E_RNA) where: Base-Base interactions energy: -555.819 where: short stacking energy: -247.872 Base-Backbone interact. energy: -0.565 local terms energy: -245.455750 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -33.060 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: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -763.591612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.591612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.591612 (E_RNA) where: Base-Base interactions energy: -528.186 where: short stacking energy: -227.860 Base-Backbone interact. energy: -1.292 local terms energy: -234.113623 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -61.054 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -791.364201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.364201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.364201 (E_RNA) where: Base-Base interactions energy: -533.481 where: short stacking energy: -235.165 Base-Backbone interact. energy: -1.376 local terms energy: -256.507151 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -56.801 flat angles P-C4'-P energy: -37.937 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: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -613.415964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.415964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.415964 (E_RNA) where: Base-Base interactions energy: -413.716 where: short stacking energy: -201.757 Base-Backbone interact. energy: -0.387 local terms energy: -199.313422 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -52.311 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: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -592.594334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.594334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.594334 (E_RNA) where: Base-Base interactions energy: -379.104 where: short stacking energy: -172.708 Base-Backbone interact. energy: -2.333 local terms energy: -211.157134 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -54.205 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: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -492.527805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.527805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.527805 (E_RNA) where: Base-Base interactions energy: -310.508 where: short stacking energy: -128.665 Base-Backbone interact. energy: -0.454 local terms energy: -181.565876 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -31.312 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: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -425.230068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.230068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.230068 (E_RNA) where: Base-Base interactions energy: -259.214 where: short stacking energy: -132.684 Base-Backbone interact. energy: 0.854 local terms energy: -166.869986 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -24.684 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: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -368.497627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.497627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.497627 (E_RNA) where: Base-Base interactions energy: -208.903 where: short stacking energy: -100.952 Base-Backbone interact. energy: -1.347 local terms energy: -158.247659 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -15.725 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: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -877.768022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.768022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.768022 (E_RNA) where: Base-Base interactions energy: -624.948 where: short stacking energy: -255.914 Base-Backbone interact. energy: -0.795 local terms energy: -252.024509 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -73.905 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: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -847.327486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.327486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.327486 (E_RNA) where: Base-Base interactions energy: -596.517 where: short stacking energy: -239.865 Base-Backbone interact. energy: -1.450 local terms energy: -249.360637 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -26.754 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: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -794.045564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.045564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.045564 (E_RNA) where: Base-Base interactions energy: -545.082 where: short stacking energy: -232.817 Base-Backbone interact. energy: 0.570 local terms energy: -249.533014 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -65.702 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: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -790.347149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.347149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.347149 (E_RNA) where: Base-Base interactions energy: -543.937 where: short stacking energy: -242.858 Base-Backbone interact. energy: -1.772 local terms energy: -244.638895 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -68.002 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: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -746.448294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.448294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.448294 (E_RNA) where: Base-Base interactions energy: -531.494 where: short stacking energy: -227.867 Base-Backbone interact. energy: -0.575 local terms energy: -214.378855 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -61.934 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: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -687.238627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.238627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.238627 (E_RNA) where: Base-Base interactions energy: -445.288 where: short stacking energy: -208.859 Base-Backbone interact. energy: -1.493 local terms energy: -240.457567 where: bonds (distance) C4'-P energy: -43.423 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -63.939 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: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -583.824340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.824340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.824340 (E_RNA) where: Base-Base interactions energy: -405.618 where: short stacking energy: -187.344 Base-Backbone interact. energy: 1.654 local terms energy: -179.859620 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -36.979 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -47.317 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: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -434.853325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.853325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.853325 (E_RNA) where: Base-Base interactions energy: -259.584 where: short stacking energy: -128.435 Base-Backbone interact. energy: -0.954 local terms energy: -174.315348 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -14.528 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: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -472.976979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.976979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.976979 (E_RNA) where: Base-Base interactions energy: -302.586 where: short stacking energy: -145.589 Base-Backbone interact. energy: 0.973 local terms energy: -171.364136 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -35.531 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: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -365.764915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.764915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.764915 (E_RNA) where: Base-Base interactions energy: -213.900 where: short stacking energy: -107.911 Base-Backbone interact. energy: 0.135 local terms energy: -151.999951 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -12.121 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -888.616003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.616003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.616003 (E_RNA) where: Base-Base interactions energy: -623.328 where: short stacking energy: -257.555 Base-Backbone interact. energy: 0.933 local terms energy: -266.220446 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -54.795 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -77.613 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: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -864.176925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.176925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.176925 (E_RNA) where: Base-Base interactions energy: -601.588 where: short stacking energy: -256.556 Base-Backbone interact. energy: -1.878 local terms energy: -260.710285 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -76.887 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: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -834.215673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.215673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.215673 (E_RNA) where: Base-Base interactions energy: -581.260 where: short stacking energy: -251.942 Base-Backbone interact. energy: -0.669 local terms energy: -252.286489 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -57.938 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -72.799 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: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -797.258909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.258909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.258909 (E_RNA) where: Base-Base interactions energy: -555.579 where: short stacking energy: -236.394 Base-Backbone interact. energy: -0.472 local terms energy: -241.207835 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -70.812 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: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -700.221343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.221343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.221343 (E_RNA) where: Base-Base interactions energy: -473.381 where: short stacking energy: -209.021 Base-Backbone interact. energy: -0.943 local terms energy: -225.897750 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -51.249 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: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -711.197634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.197634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.197634 (E_RNA) where: Base-Base interactions energy: -484.083 where: short stacking energy: -221.145 Base-Backbone interact. energy: 0.734 local terms energy: -227.847924 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -35.405 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: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -582.603118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.603118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.603118 (E_RNA) where: Base-Base interactions energy: -373.545 where: short stacking energy: -163.886 Base-Backbone interact. energy: 2.137 local terms energy: -211.195161 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -36.514 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: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -466.931869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.931869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.931869 (E_RNA) where: Base-Base interactions energy: -268.694 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.698 local terms energy: -197.540088 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -33.395 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: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -426.858966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.858966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.858966 (E_RNA) where: Base-Base interactions energy: -254.899 where: short stacking energy: -124.941 Base-Backbone interact. energy: -0.619 local terms energy: -171.341044 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -15.670 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: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -365.679816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.679816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.679816 (E_RNA) where: Base-Base interactions energy: -212.492 where: short stacking energy: -115.184 Base-Backbone interact. energy: -1.000 local terms energy: -152.187604 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -14.112 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: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -877.961583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.961583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.961583 (E_RNA) where: Base-Base interactions energy: -613.623 where: short stacking energy: -246.396 Base-Backbone interact. energy: -0.211 local terms energy: -264.127028 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -67.827 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: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -852.545413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.545413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.545413 (E_RNA) where: Base-Base interactions energy: -596.967 where: short stacking energy: -251.493 Base-Backbone interact. energy: -2.526 local terms energy: -253.052095 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -73.535 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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -816.011571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.011571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.011571 (E_RNA) where: Base-Base interactions energy: -562.886 where: short stacking energy: -249.062 Base-Backbone interact. energy: -0.497 local terms energy: -252.628815 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -57.218 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -73.799 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: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -786.719144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.719144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.719144 (E_RNA) where: Base-Base interactions energy: -522.889 where: short stacking energy: -224.281 Base-Backbone interact. energy: -1.105 local terms energy: -262.725798 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -74.901 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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -703.184414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.184414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.184414 (E_RNA) where: Base-Base interactions energy: -502.847 where: short stacking energy: -215.323 Base-Backbone interact. energy: -0.852 local terms energy: -199.485401 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -57.254 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: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -718.707485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.707485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.707485 (E_RNA) where: Base-Base interactions energy: -495.555 where: short stacking energy: -219.598 Base-Backbone interact. energy: 0.508 local terms energy: -223.660454 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -58.499 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: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -570.946236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.946236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.946236 (E_RNA) where: Base-Base interactions energy: -372.243 where: short stacking energy: -175.829 Base-Backbone interact. energy: 0.934 local terms energy: -199.637814 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -40.596 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: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -448.380777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.380777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.380777 (E_RNA) where: Base-Base interactions energy: -274.878 where: short stacking energy: -136.090 Base-Backbone interact. energy: -0.659 local terms energy: -172.843352 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -26.712 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: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -465.030021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.030021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.030021 (E_RNA) where: Base-Base interactions energy: -299.360 where: short stacking energy: -119.192 Base-Backbone interact. energy: -0.039 local terms energy: -165.630676 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -29.795 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: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -340.759790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.759790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.759790 (E_RNA) where: Base-Base interactions energy: -202.887 where: short stacking energy: -112.620 Base-Backbone interact. energy: 0.513 local terms energy: -138.386202 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -19.217 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: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -890.451986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.451986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.451986 (E_RNA) where: Base-Base interactions energy: -612.729 where: short stacking energy: -257.881 Base-Backbone interact. energy: -2.183 local terms energy: -275.540623 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -79.286 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: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -847.984173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.984173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.984173 (E_RNA) where: Base-Base interactions energy: -589.188 where: short stacking energy: -249.749 Base-Backbone interact. energy: -0.845 local terms energy: -257.951221 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -76.038 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: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -818.950427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.950427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.950427 (E_RNA) where: Base-Base interactions energy: -549.684 where: short stacking energy: -256.649 Base-Backbone interact. energy: -0.624 local terms energy: -268.642340 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -77.188 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: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -799.066381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.066381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.066381 (E_RNA) where: Base-Base interactions energy: -552.262 where: short stacking energy: -245.610 Base-Backbone interact. energy: -2.268 local terms energy: -244.537084 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -72.989 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: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -728.139497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.139497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.139497 (E_RNA) where: Base-Base interactions energy: -512.769 where: short stacking energy: -215.233 Base-Backbone interact. energy: -0.120 local terms energy: -215.249922 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -33.679 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: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -663.096519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.096519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.096519 (E_RNA) where: Base-Base interactions energy: -452.885 where: short stacking energy: -220.007 Base-Backbone interact. energy: -0.631 local terms energy: -209.580335 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -50.710 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: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -558.811111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.811111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.811111 (E_RNA) where: Base-Base interactions energy: -364.622 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.733 local terms energy: -193.456740 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -42.418 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: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -453.059360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.059360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.059360 (E_RNA) where: Base-Base interactions energy: -280.898 where: short stacking energy: -133.740 Base-Backbone interact. energy: -0.428 local terms energy: -171.732944 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -22.810 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: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -461.038159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.038159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.038159 (E_RNA) where: Base-Base interactions energy: -292.095 where: short stacking energy: -144.992 Base-Backbone interact. energy: 0.216 local terms energy: -169.159198 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -24.922 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -322.154643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.154643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.154643 (E_RNA) where: Base-Base interactions energy: -171.583 where: short stacking energy: -97.766 Base-Backbone interact. energy: -1.090 local terms energy: -149.481560 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: 1.920 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: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -893.134573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.134573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.134573 (E_RNA) where: Base-Base interactions energy: -620.509 where: short stacking energy: -265.726 Base-Backbone interact. energy: -3.094 local terms energy: -269.531220 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -77.974 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: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -835.438503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.438503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.438503 (E_RNA) where: Base-Base interactions energy: -571.515 where: short stacking energy: -236.078 Base-Backbone interact. energy: -0.968 local terms energy: -262.956361 where: bonds (distance) C4'-P energy: -54.849 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -73.139 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: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -808.698505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.698505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.698505 (E_RNA) where: Base-Base interactions energy: -555.485 where: short stacking energy: -239.934 Base-Backbone interact. energy: 0.453 local terms energy: -253.666568 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -71.282 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: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -826.252309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.252309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.252309 (E_RNA) where: Base-Base interactions energy: -569.100 where: short stacking energy: -259.952 Base-Backbone interact. energy: 0.493 local terms energy: -257.645687 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -75.026 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: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -740.936348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.936348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.936348 (E_RNA) where: Base-Base interactions energy: -514.075 where: short stacking energy: -231.873 Base-Backbone interact. energy: -0.502 local terms energy: -226.359665 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -68.574 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: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -674.300288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.300288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.300288 (E_RNA) where: Base-Base interactions energy: -451.383 where: short stacking energy: -197.806 Base-Backbone interact. energy: -0.305 local terms energy: -222.612885 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -47.564 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -53.608 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -577.690068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.690068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690068 (E_RNA) where: Base-Base interactions energy: -382.319 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.479 local terms energy: -194.891836 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -32.065 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: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -473.749554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.749554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.749554 (E_RNA) where: Base-Base interactions energy: -281.034 where: short stacking energy: -136.388 Base-Backbone interact. energy: 2.636 local terms energy: -195.351812 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -25.910 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: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -459.607548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.607548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.607548 (E_RNA) where: Base-Base interactions energy: -290.173 where: short stacking energy: -135.894 Base-Backbone interact. energy: 1.396 local terms energy: -170.830419 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -28.262 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: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -315.133906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.133906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.133906 (E_RNA) where: Base-Base interactions energy: -165.768 where: short stacking energy: -87.866 Base-Backbone interact. energy: -0.989 local terms energy: -148.376544 where: bonds (distance) C4'-P energy: -38.509 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: 6.076 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: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -882.752591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.752591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.752591 (E_RNA) where: Base-Base interactions energy: -631.144 where: short stacking energy: -267.755 Base-Backbone interact. energy: -1.732 local terms energy: -249.877401 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -75.967 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: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -862.595381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.595381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.595381 (E_RNA) where: Base-Base interactions energy: -610.059 where: short stacking energy: -253.542 Base-Backbone interact. energy: -0.650 local terms energy: -251.885838 where: bonds (distance) C4'-P energy: -50.181 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -70.736 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: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -779.651246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.651246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.651246 (E_RNA) where: Base-Base interactions energy: -532.544 where: short stacking energy: -241.469 Base-Backbone interact. energy: -0.812 local terms energy: -246.295376 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -71.851 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: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -791.597009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.597009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.597009 (E_RNA) where: Base-Base interactions energy: -558.981 where: short stacking energy: -248.647 Base-Backbone interact. energy: -0.725 local terms energy: -231.891564 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -24.936 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: 398 Temperature: 1.100000 Total energy: -746.283539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.283539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.283539 (E_RNA) where: Base-Base interactions energy: -517.300 where: short stacking energy: -232.511 Base-Backbone interact. energy: -0.171 local terms energy: -228.812108 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -68.083 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: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -671.529260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.529260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.529260 (E_RNA) where: Base-Base interactions energy: -429.143 where: short stacking energy: -204.030 Base-Backbone interact. energy: -0.868 local terms energy: -241.518666 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -61.631 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: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -554.298989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.298989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.298989 (E_RNA) where: Base-Base interactions energy: -368.034 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.229 local terms energy: -186.036054 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -31.902 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: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -478.724153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.724153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.724153 (E_RNA) where: Base-Base interactions energy: -282.957 where: short stacking energy: -129.272 Base-Backbone interact. energy: -2.131 local terms energy: -193.636169 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -29.697 tors. eta vs tors. theta energy: -21.562 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: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -458.764763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.764763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.764763 (E_RNA) where: Base-Base interactions energy: -281.616 where: short stacking energy: -135.488 Base-Backbone interact. energy: -1.253 local terms energy: -175.895249 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -25.890 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: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -399.851099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.851099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.851099 (E_RNA) where: Base-Base interactions energy: -241.352 where: short stacking energy: -117.873 Base-Backbone interact. energy: 1.461 local terms energy: -159.960162 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -23.186 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: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -883.444021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.444021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.444021 (E_RNA) where: Base-Base interactions energy: -616.794 where: short stacking energy: -257.503 Base-Backbone interact. energy: -0.102 local terms energy: -266.547931 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -43.359 tors. eta vs tors. theta energy: -75.853 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: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -857.393824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.393824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.393824 (E_RNA) where: Base-Base interactions energy: -596.739 where: short stacking energy: -248.195 Base-Backbone interact. energy: -0.810 local terms energy: -259.845472 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -71.829 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: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -788.921961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.921961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.921961 (E_RNA) where: Base-Base interactions energy: -543.849 where: short stacking energy: -245.749 Base-Backbone interact. energy: 1.781 local terms energy: -246.853880 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -66.237 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: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -792.877041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.877041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.877041 (E_RNA) where: Base-Base interactions energy: -552.361 where: short stacking energy: -245.390 Base-Backbone interact. energy: -1.393 local terms energy: -239.123416 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -67.750 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: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -732.310205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.310205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.310205 (E_RNA) where: Base-Base interactions energy: -505.966 where: short stacking energy: -224.362 Base-Backbone interact. energy: -0.175 local terms energy: -226.168764 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -62.776 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: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -676.393784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.393784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.393784 (E_RNA) where: Base-Base interactions energy: -464.774 where: short stacking energy: -214.445 Base-Backbone interact. energy: -1.020 local terms energy: -210.599736 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -25.386 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: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -589.586114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.586114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.586114 (E_RNA) where: Base-Base interactions energy: -392.467 where: short stacking energy: -179.790 Base-Backbone interact. energy: -0.864 local terms energy: -196.255712 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -38.338 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: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -487.523640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.523640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.523640 (E_RNA) where: Base-Base interactions energy: -301.914 where: short stacking energy: -133.928 Base-Backbone interact. energy: -0.633 local terms energy: -184.975958 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -26.689 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -440.245001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.245001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.245001 (E_RNA) where: Base-Base interactions energy: -279.852 where: short stacking energy: -136.486 Base-Backbone interact. energy: 4.240 local terms energy: -164.633040 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -18.340 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: 399 Temperature: 1.350000 Total energy: -388.455763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.455763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.455763 (E_RNA) where: Base-Base interactions energy: -231.780 where: short stacking energy: -130.642 Base-Backbone interact. energy: -0.645 local terms energy: -156.030211 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -20.652 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: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -887.725740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.725740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.725740 (E_RNA) where: Base-Base interactions energy: -625.371 where: short stacking energy: -259.552 Base-Backbone interact. energy: -0.325 local terms energy: -262.029282 where: bonds (distance) C4'-P energy: -50.487 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -81.647 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: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -842.421782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.421782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.421782 (E_RNA) where: Base-Base interactions energy: -579.462 where: short stacking energy: -240.842 Base-Backbone interact. energy: -0.789 local terms energy: -262.170126 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -57.892 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -71.114 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: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -837.340549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.340549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.340549 (E_RNA) where: Base-Base interactions energy: -580.686 where: short stacking energy: -257.027 Base-Backbone interact. energy: -0.422 local terms energy: -256.233320 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -74.137 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: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -768.983209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.983209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.983209 (E_RNA) where: Base-Base interactions energy: -537.695 where: short stacking energy: -227.070 Base-Backbone interact. energy: -0.053 local terms energy: -231.234926 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -35.518 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: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -750.291723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.291723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.291723 (E_RNA) where: Base-Base interactions energy: -531.114 where: short stacking energy: -211.731 Base-Backbone interact. energy: -1.678 local terms energy: -217.499500 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -63.290 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: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -686.412124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.412124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.412124 (E_RNA) where: Base-Base interactions energy: -452.884 where: short stacking energy: -202.803 Base-Backbone interact. energy: -2.262 local terms energy: -231.265665 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -59.357 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: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -565.002929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.002929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.002929 (E_RNA) where: Base-Base interactions energy: -370.054 where: short stacking energy: -167.564 Base-Backbone interact. energy: -2.230 local terms energy: -192.718510 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -37.934 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: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -476.273411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.273411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.273411 (E_RNA) where: Base-Base interactions energy: -293.805 where: short stacking energy: -136.159 Base-Backbone interact. energy: -0.982 local terms energy: -181.486542 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -27.413 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: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -463.922428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.922428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.922428 (E_RNA) where: Base-Base interactions energy: -285.914 where: short stacking energy: -132.409 Base-Backbone interact. energy: 0.389 local terms energy: -178.397572 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -24.529 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: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -359.128556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.128556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.128556 (E_RNA) where: Base-Base interactions energy: -210.721 where: short stacking energy: -120.970 Base-Backbone interact. energy: 2.711 local terms energy: -151.118814 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -13.594 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: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -878.476400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.476400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.476400 (E_RNA) where: Base-Base interactions energy: -610.476 where: short stacking energy: -245.206 Base-Backbone interact. energy: -0.934 local terms energy: -267.066534 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -75.938 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -839.264401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.264401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.264401 (E_RNA) where: Base-Base interactions energy: -586.100 where: short stacking energy: -248.804 Base-Backbone interact. energy: -1.322 local terms energy: -251.842079 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -59.815 flat angles P-C4'-P energy: -32.656 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: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -841.135019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.135019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.135019 (E_RNA) where: Base-Base interactions energy: -585.581 where: short stacking energy: -243.854 Base-Backbone interact. energy: -0.491 local terms energy: -255.063580 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -78.115 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: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -760.257340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.257340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.257340 (E_RNA) where: Base-Base interactions energy: -533.345 where: short stacking energy: -238.040 Base-Backbone interact. energy: 4.205 local terms energy: -231.117609 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -52.556 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -32.818 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: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -742.282473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.282473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.282473 (E_RNA) where: Base-Base interactions energy: -512.861 where: short stacking energy: -215.185 Base-Backbone interact. energy: -0.716 local terms energy: -228.705172 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -63.505 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: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -666.950683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.950683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.950683 (E_RNA) where: Base-Base interactions energy: -448.940 where: short stacking energy: -198.684 Base-Backbone interact. energy: -1.184 local terms energy: -216.827131 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -56.155 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: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -587.818640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.818640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.818640 (E_RNA) where: Base-Base interactions energy: -404.784 where: short stacking energy: -185.036 Base-Backbone interact. energy: 5.486 local terms energy: -188.521139 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -42.761 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: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -510.616040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.616040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.616040 (E_RNA) where: Base-Base interactions energy: -325.545 where: short stacking energy: -148.918 Base-Backbone interact. energy: 0.458 local terms energy: -185.528913 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -37.232 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: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -449.178303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.178303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.178303 (E_RNA) where: Base-Base interactions energy: -261.620 where: short stacking energy: -140.313 Base-Backbone interact. energy: 0.360 local terms energy: -187.917749 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -32.327 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: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -349.129862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.129862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.129862 (E_RNA) where: Base-Base interactions energy: -204.846 where: short stacking energy: -103.072 Base-Backbone interact. energy: 2.205 local terms energy: -146.489360 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -13.753 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: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -895.076452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.076452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.076452 (E_RNA) where: Base-Base interactions energy: -630.803 where: short stacking energy: -270.111 Base-Backbone interact. energy: -0.705 local terms energy: -263.568328 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -74.352 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: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -830.831567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.831567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.831567 (E_RNA) where: Base-Base interactions energy: -563.761 where: short stacking energy: -249.792 Base-Backbone interact. energy: -1.495 local terms energy: -265.575460 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -71.050 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: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -824.323917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.323917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.323917 (E_RNA) where: Base-Base interactions energy: -576.936 where: short stacking energy: -246.437 Base-Backbone interact. energy: -0.931 local terms energy: -246.456255 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -31.907 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: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -782.926332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.926332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.926332 (E_RNA) where: Base-Base interactions energy: -530.041 where: short stacking energy: -224.308 Base-Backbone interact. energy: 1.197 local terms energy: -254.082977 where: bonds (distance) C4'-P energy: -54.262 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -44.663 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -67.742 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: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -735.630244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.630244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.630244 (E_RNA) where: Base-Base interactions energy: -496.891 where: short stacking energy: -216.372 Base-Backbone interact. energy: -1.399 local terms energy: -237.339982 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -56.454 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: 402 Temperature: 1.150000 Total energy: -700.178334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.178334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.178334 (E_RNA) where: Base-Base interactions energy: -474.340 where: short stacking energy: -220.335 Base-Backbone interact. energy: -1.213 local terms energy: -224.625248 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -64.160 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: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -584.307404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.307404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.307404 (E_RNA) where: Base-Base interactions energy: -382.729 where: short stacking energy: -179.540 Base-Backbone interact. energy: -0.598 local terms energy: -200.980153 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -45.965 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: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -508.588379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.588379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.588379 (E_RNA) where: Base-Base interactions energy: -324.309 where: short stacking energy: -150.546 Base-Backbone interact. energy: -1.331 local terms energy: -182.948958 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -34.560 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -445.410851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.410851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.410851 (E_RNA) where: Base-Base interactions energy: -274.119 where: short stacking energy: -122.928 Base-Backbone interact. energy: 2.373 local terms energy: -173.664255 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -21.788 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: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -341.563235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.563235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.563235 (E_RNA) where: Base-Base interactions energy: -182.257 where: short stacking energy: -98.322 Base-Backbone interact. energy: -0.332 local terms energy: -158.973453 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -20.148 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: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -876.816282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.816282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.816282 (E_RNA) where: Base-Base interactions energy: -618.165 where: short stacking energy: -266.332 Base-Backbone interact. energy: 0.087 local terms energy: -258.737902 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -79.603 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: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -841.278235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.278235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.278235 (E_RNA) where: Base-Base interactions energy: -591.364 where: short stacking energy: -251.951 Base-Backbone interact. energy: -1.330 local terms energy: -248.585062 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -72.633 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: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -825.537098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.537098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.537098 (E_RNA) where: Base-Base interactions energy: -574.843 where: short stacking energy: -243.986 Base-Backbone interact. energy: -0.014 local terms energy: -250.680338 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -68.471 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: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -781.397717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.397717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.397717 (E_RNA) where: Base-Base interactions energy: -536.661 where: short stacking energy: -242.214 Base-Backbone interact. energy: -0.460 local terms energy: -244.276773 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -67.513 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: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -748.157879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.157879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.157879 (E_RNA) where: Base-Base interactions energy: -521.774 where: short stacking energy: -213.818 Base-Backbone interact. energy: -1.069 local terms energy: -225.315064 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -63.322 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: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -674.310505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.310505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.310505 (E_RNA) where: Base-Base interactions energy: -456.734 where: short stacking energy: -203.139 Base-Backbone interact. energy: -2.432 local terms energy: -215.145116 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -60.981 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: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -600.512384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.512384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.512384 (E_RNA) where: Base-Base interactions energy: -406.188 where: short stacking energy: -173.360 Base-Backbone interact. energy: -1.779 local terms energy: -192.545432 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -28.916 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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -453.983147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.983147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.983147 (E_RNA) where: Base-Base interactions energy: -278.076 where: short stacking energy: -130.500 Base-Backbone interact. energy: -0.934 local terms energy: -174.972746 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -29.020 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: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -448.149658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.149658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.149658 (E_RNA) where: Base-Base interactions energy: -281.229 where: short stacking energy: -115.458 Base-Backbone interact. energy: -1.206 local terms energy: -165.714391 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -25.791 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: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -349.914415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.914415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.914415 (E_RNA) where: Base-Base interactions energy: -190.330 where: short stacking energy: -102.044 Base-Backbone interact. energy: 0.005 local terms energy: -159.588719 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -13.282 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: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -898.699735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.699735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.699735 (E_RNA) where: Base-Base interactions energy: -628.535 where: short stacking energy: -260.317 Base-Backbone interact. energy: -1.222 local terms energy: -268.942699 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -77.634 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: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -839.824381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.824381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.824381 (E_RNA) where: Base-Base interactions energy: -585.554 where: short stacking energy: -255.163 Base-Backbone interact. energy: -1.298 local terms energy: -252.972772 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -75.750 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: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -821.503596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.503596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.503596 (E_RNA) where: Base-Base interactions energy: -566.222 where: short stacking energy: -230.601 Base-Backbone interact. energy: -0.993 local terms energy: -254.288426 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -68.719 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: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -764.362538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.362538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.362538 (E_RNA) where: Base-Base interactions energy: -542.349 where: short stacking energy: -223.443 Base-Backbone interact. energy: -0.981 local terms energy: -221.032540 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -27.303 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: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -765.182338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.182338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.182338 (E_RNA) where: Base-Base interactions energy: -514.723 where: short stacking energy: -220.757 Base-Backbone interact. energy: 0.652 local terms energy: -251.110913 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -65.768 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: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -671.562092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.562092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.562092 (E_RNA) where: Base-Base interactions energy: -452.458 where: short stacking energy: -201.084 Base-Backbone interact. energy: -0.403 local terms energy: -218.700740 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -58.885 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: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -585.065238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.065238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.065238 (E_RNA) where: Base-Base interactions energy: -374.068 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.358 local terms energy: -210.639102 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.818 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: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -475.520383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.520383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.520383 (E_RNA) where: Base-Base interactions energy: -293.363 where: short stacking energy: -120.640 Base-Backbone interact. energy: 1.087 local terms energy: -183.244127 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -13.871 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: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -444.627747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.627747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.627747 (E_RNA) where: Base-Base interactions energy: -285.367 where: short stacking energy: -138.631 Base-Backbone interact. energy: -0.497 local terms energy: -158.762904 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -27.375 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: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -337.254538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.254538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.254538 (E_RNA) where: Base-Base interactions energy: -187.027 where: short stacking energy: -96.714 Base-Backbone interact. energy: -2.458 local terms energy: -147.770130 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -3.608 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: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -877.777862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.777862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.777862 (E_RNA) where: Base-Base interactions energy: -624.135 where: short stacking energy: -253.251 Base-Backbone interact. energy: -1.379 local terms energy: -252.263396 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -76.126 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: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -841.059004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.059004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.059004 (E_RNA) where: Base-Base interactions energy: -587.169 where: short stacking energy: -254.810 Base-Backbone interact. energy: -1.302 local terms energy: -252.587514 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -39.861 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: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -805.586313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.586313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.586313 (E_RNA) where: Base-Base interactions energy: -548.267 where: short stacking energy: -232.101 Base-Backbone interact. energy: -1.337 local terms energy: -255.982765 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -73.267 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: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -797.204349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.204349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.204349 (E_RNA) where: Base-Base interactions energy: -527.365 where: short stacking energy: -221.935 Base-Backbone interact. energy: -2.153 local terms energy: -267.686609 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -73.082 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: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -743.855102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.855102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.855102 (E_RNA) where: Base-Base interactions energy: -494.038 where: short stacking energy: -206.759 Base-Backbone interact. energy: -1.383 local terms energy: -248.433953 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -65.289 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: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -673.735045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.735045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.735045 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -190.969 Base-Backbone interact. energy: -1.815 local terms energy: -235.238833 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -56.949 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -41.677 tors. eta vs tors. theta energy: -56.921 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: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -551.809352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.809352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.809352 (E_RNA) where: Base-Base interactions energy: -382.358 where: short stacking energy: -171.874 Base-Backbone interact. energy: 2.082 local terms energy: -171.533376 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -39.906 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: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -472.391819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.391819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.391819 (E_RNA) where: Base-Base interactions energy: -286.164 where: short stacking energy: -136.793 Base-Backbone interact. energy: -1.386 local terms energy: -184.842054 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -28.524 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: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -440.445805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.445805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.445805 (E_RNA) where: Base-Base interactions energy: -279.567 where: short stacking energy: -123.274 Base-Backbone interact. energy: -0.372 local terms energy: -160.507474 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -16.413 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: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -306.167327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.167327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.167327 (E_RNA) where: Base-Base interactions energy: -168.539 where: short stacking energy: -89.521 Base-Backbone interact. energy: 2.421 local terms energy: -140.049435 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: 6.108 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: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -886.951711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.951711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.951711 (E_RNA) where: Base-Base interactions energy: -616.669 where: short stacking energy: -263.829 Base-Backbone interact. energy: -1.146 local terms energy: -269.136077 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -81.773 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: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -838.694630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.694630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.694630 (E_RNA) where: Base-Base interactions energy: -576.900 where: short stacking energy: -241.337 Base-Backbone interact. energy: 2.727 local terms energy: -264.521307 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -72.522 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: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -815.698526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.698526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.698526 (E_RNA) where: Base-Base interactions energy: -550.310 where: short stacking energy: -250.493 Base-Backbone interact. energy: -2.110 local terms energy: -263.278963 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -78.967 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: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -797.198556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.198556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.198556 (E_RNA) where: Base-Base interactions energy: -554.000 where: short stacking energy: -237.290 Base-Backbone interact. energy: -0.564 local terms energy: -242.634766 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -71.398 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: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -710.237327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.237327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.237327 (E_RNA) where: Base-Base interactions energy: -496.923 where: short stacking energy: -218.284 Base-Backbone interact. energy: -1.974 local terms energy: -211.340428 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -60.328 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: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -695.610993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.610993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.610993 (E_RNA) where: Base-Base interactions energy: -448.092 where: short stacking energy: -225.927 Base-Backbone interact. energy: -0.645 local terms energy: -246.873529 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -70.525 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: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -533.189751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.189751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.189751 (E_RNA) where: Base-Base interactions energy: -332.977 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.989 local terms energy: -199.223270 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -37.832 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: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -539.843128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.843128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.843128 (E_RNA) where: Base-Base interactions energy: -364.124 where: short stacking energy: -147.679 Base-Backbone interact. energy: 5.030 local terms energy: -180.748822 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -31.500 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: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -458.277412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.277412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.277412 (E_RNA) where: Base-Base interactions energy: -287.396 where: short stacking energy: -142.975 Base-Backbone interact. energy: -0.963 local terms energy: -169.917563 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -27.532 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -347.020768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.020768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.020768 (E_RNA) where: Base-Base interactions energy: -198.831 where: short stacking energy: -99.662 Base-Backbone interact. energy: -0.888 local terms energy: -147.301930 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -24.438 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: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -871.883626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.883626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.883626 (E_RNA) where: Base-Base interactions energy: -606.518 where: short stacking energy: -261.086 Base-Backbone interact. energy: -1.244 local terms energy: -264.121799 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -48.539 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -84.698 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: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -843.970105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.970105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.970105 (E_RNA) where: Base-Base interactions energy: -583.833 where: short stacking energy: -256.393 Base-Backbone interact. energy: -0.312 local terms energy: -259.825579 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -55.507 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -74.237 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: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -834.189757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.189757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.189757 (E_RNA) where: Base-Base interactions energy: -590.466 where: short stacking energy: -253.400 Base-Backbone interact. energy: -0.419 local terms energy: -243.304633 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -70.676 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: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -798.636510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.636510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.636510 (E_RNA) where: Base-Base interactions energy: -540.944 where: short stacking energy: -242.846 Base-Backbone interact. energy: 0.228 local terms energy: -257.920966 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -71.901 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: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -711.081294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.081294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.081294 (E_RNA) where: Base-Base interactions energy: -501.969 where: short stacking energy: -204.798 Base-Backbone interact. energy: 0.275 local terms energy: -209.387645 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -54.521 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: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -639.960175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.960175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.960175 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -196.451 Base-Backbone interact. energy: 0.746 local terms energy: -204.731776 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -52.524 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: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -522.776076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.776076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.776076 (E_RNA) where: Base-Base interactions energy: -335.204 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.690 local terms energy: -186.881638 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -25.093 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: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -548.545732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.545732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.545732 (E_RNA) where: Base-Base interactions energy: -352.530 where: short stacking energy: -167.543 Base-Backbone interact. energy: -1.475 local terms energy: -194.540485 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -39.640 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: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -432.653023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.653023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.653023 (E_RNA) where: Base-Base interactions energy: -270.038 where: short stacking energy: -117.221 Base-Backbone interact. energy: -0.704 local terms energy: -161.911221 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -21.555 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: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -356.113680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.113680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.113680 (E_RNA) where: Base-Base interactions energy: -213.019 where: short stacking energy: -115.657 Base-Backbone interact. energy: -0.404 local terms energy: -142.690701 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -19.165 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: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -872.779988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.779988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.779988 (E_RNA) where: Base-Base interactions energy: -606.281 where: short stacking energy: -272.816 Base-Backbone interact. energy: -0.763 local terms energy: -265.735942 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -76.598 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: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -832.410833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.410833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.410833 (E_RNA) where: Base-Base interactions energy: -573.938 where: short stacking energy: -255.971 Base-Backbone interact. energy: -0.337 local terms energy: -258.135811 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -70.900 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: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -813.153322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.153322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.153322 (E_RNA) where: Base-Base interactions energy: -557.101 where: short stacking energy: -243.126 Base-Backbone interact. energy: -2.140 local terms energy: -253.912348 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -73.804 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: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -794.735102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.735102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.735102 (E_RNA) where: Base-Base interactions energy: -547.054 where: short stacking energy: -229.567 Base-Backbone interact. energy: 1.065 local terms energy: -248.746074 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -67.174 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: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -685.425486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.425486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.425486 (E_RNA) where: Base-Base interactions energy: -444.399 where: short stacking energy: -213.652 Base-Backbone interact. energy: -0.183 local terms energy: -240.843211 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -30.575 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -730.665090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.665090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.665090 (E_RNA) where: Base-Base interactions energy: -505.876 where: short stacking energy: -218.172 Base-Backbone interact. energy: -0.558 local terms energy: -224.230254 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -54.058 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: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -578.763994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.763994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.763994 (E_RNA) where: Base-Base interactions energy: -378.116 where: short stacking energy: -153.172 Base-Backbone interact. energy: -1.070 local terms energy: -199.577820 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -42.927 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -44.093 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: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -507.015258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.015258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.015258 (E_RNA) where: Base-Base interactions energy: -314.838 where: short stacking energy: -152.424 Base-Backbone interact. energy: -1.023 local terms energy: -191.153885 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -31.534 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: 408 Temperature: 1.300000 Total energy: -448.074598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.074598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.074598 (E_RNA) where: Base-Base interactions energy: -280.349 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.258 local terms energy: -167.467798 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -28.724 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: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -346.682161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.682161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.682161 (E_RNA) where: Base-Base interactions energy: -200.660 where: short stacking energy: -95.599 Base-Backbone interact. energy: 2.249 local terms energy: -148.270839 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -12.133 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: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -872.530274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.530274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.530274 (E_RNA) where: Base-Base interactions energy: -608.499 where: short stacking energy: -252.048 Base-Backbone interact. energy: -2.790 local terms energy: -261.240757 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -58.770 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -77.261 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: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -831.075391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.075391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.075391 (E_RNA) where: Base-Base interactions energy: -570.032 where: short stacking energy: -252.840 Base-Backbone interact. energy: -1.026 local terms energy: -260.017096 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -79.141 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: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -797.461544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.461544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.461544 (E_RNA) where: Base-Base interactions energy: -561.553 where: short stacking energy: -232.595 Base-Backbone interact. energy: -1.954 local terms energy: -233.953969 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -67.585 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: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -795.739936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.739936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.739936 (E_RNA) where: Base-Base interactions energy: -560.875 where: short stacking energy: -226.892 Base-Backbone interact. energy: -0.517 local terms energy: -234.347897 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -62.644 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: 409 Temperature: 1.100000 Total energy: -695.513851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.513851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.513851 (E_RNA) where: Base-Base interactions energy: -478.978 where: short stacking energy: -217.504 Base-Backbone interact. energy: -1.940 local terms energy: -214.595547 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -60.380 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: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -746.356735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.356735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.356735 (E_RNA) where: Base-Base interactions energy: -521.814 where: short stacking energy: -216.976 Base-Backbone interact. energy: -1.222 local terms energy: -223.320997 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -27.005 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: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -590.483556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.483556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.483556 (E_RNA) where: Base-Base interactions energy: -385.856 where: short stacking energy: -169.448 Base-Backbone interact. energy: -1.560 local terms energy: -203.067162 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -40.705 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: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -466.337958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.337958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.337958 (E_RNA) where: Base-Base interactions energy: -296.578 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.195 local terms energy: -169.565556 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -28.417 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: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -450.331196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.331196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.331196 (E_RNA) where: Base-Base interactions energy: -271.795 where: short stacking energy: -132.950 Base-Backbone interact. energy: -0.400 local terms energy: -178.135625 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -37.161 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: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -330.756060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.756060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.756060 (E_RNA) where: Base-Base interactions energy: -177.956 where: short stacking energy: -89.129 Base-Backbone interact. energy: -0.489 local terms energy: -152.310646 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -10.837 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: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -862.917680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.917680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.917680 (E_RNA) where: Base-Base interactions energy: -590.077 where: short stacking energy: -256.859 Base-Backbone interact. energy: -2.239 local terms energy: -270.601237 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -77.634 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: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -843.230950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.230950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.230950 (E_RNA) where: Base-Base interactions energy: -575.861 where: short stacking energy: -252.500 Base-Backbone interact. energy: -1.009 local terms energy: -266.360695 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -79.762 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: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -822.938067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.938067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.938067 (E_RNA) where: Base-Base interactions energy: -560.782 where: short stacking energy: -252.020 Base-Backbone interact. energy: -0.640 local terms energy: -261.515819 where: bonds (distance) C4'-P energy: -52.788 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -75.911 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: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -803.588202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.588202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.588202 (E_RNA) where: Base-Base interactions energy: -566.572 where: short stacking energy: -219.108 Base-Backbone interact. energy: -0.421 local terms energy: -236.594938 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -60.859 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: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -741.569767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.569767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.569767 (E_RNA) where: Base-Base interactions energy: -532.959 where: short stacking energy: -211.521 Base-Backbone interact. energy: 0.215 local terms energy: -208.825263 where: bonds (distance) C4'-P energy: -52.803 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -52.565 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: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -677.578258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.578258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.578258 (E_RNA) where: Base-Base interactions energy: -466.732 where: short stacking energy: -217.724 Base-Backbone interact. energy: 0.023 local terms energy: -210.868607 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -27.591 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: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -572.645927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.645927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.645927 (E_RNA) where: Base-Base interactions energy: -382.323 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.506 local terms energy: -189.817499 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -47.576 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: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -458.078589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.078589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.078589 (E_RNA) where: Base-Base interactions energy: -277.001 where: short stacking energy: -123.018 Base-Backbone interact. energy: -0.707 local terms energy: -180.370268 where: bonds (distance) C4'-P energy: -40.508 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -25.531 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: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -472.917574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.917574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.917574 (E_RNA) where: Base-Base interactions energy: -295.451 where: short stacking energy: -145.200 Base-Backbone interact. energy: 0.696 local terms energy: -178.163196 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -54.204 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -26.922 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: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -374.742184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.742184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.742184 (E_RNA) where: Base-Base interactions energy: -230.730 where: short stacking energy: -114.737 Base-Backbone interact. energy: -0.169 local terms energy: -143.843064 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -13.965 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -881.772867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.772867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.772867 (E_RNA) where: Base-Base interactions energy: -607.074 where: short stacking energy: -249.590 Base-Backbone interact. energy: -1.031 local terms energy: -273.668070 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -77.656 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: 411 Temperature: 0.950000 Total energy: -846.841888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.841888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.841888 (E_RNA) where: Base-Base interactions energy: -582.123 where: short stacking energy: -252.373 Base-Backbone interact. energy: -2.011 local terms energy: -262.707069 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -79.198 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: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -828.558447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.558447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.558447 (E_RNA) where: Base-Base interactions energy: -579.336 where: short stacking energy: -258.662 Base-Backbone interact. energy: -1.050 local terms energy: -248.172044 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -73.145 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: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -807.863373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.863373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.863373 (E_RNA) where: Base-Base interactions energy: -574.974 where: short stacking energy: -238.076 Base-Backbone interact. energy: -0.703 local terms energy: -232.186442 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -69.583 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: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -733.923797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.923797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.923797 (E_RNA) where: Base-Base interactions energy: -515.517 where: short stacking energy: -218.683 Base-Backbone interact. energy: -1.221 local terms energy: -217.185596 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -58.011 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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -658.830961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.830961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.830961 (E_RNA) where: Base-Base interactions energy: -443.871 where: short stacking energy: -193.425 Base-Backbone interact. energy: -0.918 local terms energy: -214.042675 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -57.951 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: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -576.765938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.765938 (E_RNA) where: Base-Base interactions energy: -368.317 where: short stacking energy: -165.233 Base-Backbone interact. energy: -1.013 local terms energy: -207.436231 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -37.739 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: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -459.211262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.211262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.211262 (E_RNA) where: Base-Base interactions energy: -288.285 where: short stacking energy: -146.018 Base-Backbone interact. energy: 3.167 local terms energy: -174.093356 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -27.865 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: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -441.138858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.138858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.138858 (E_RNA) where: Base-Base interactions energy: -264.826 where: short stacking energy: -128.376 Base-Backbone interact. energy: -0.010 local terms energy: -176.302759 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -30.677 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: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -320.860660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.860660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.860660 (E_RNA) where: Base-Base interactions energy: -164.181 where: short stacking energy: -95.627 Base-Backbone interact. energy: -0.327 local terms energy: -156.352727 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -12.231 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: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -886.707950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.707950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.707950 (E_RNA) where: Base-Base interactions energy: -636.670 where: short stacking energy: -257.450 Base-Backbone interact. energy: 1.933 local terms energy: -251.971039 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -74.396 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -832.670238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.670238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.670238 (E_RNA) where: Base-Base interactions energy: -579.583 where: short stacking energy: -260.082 Base-Backbone interact. energy: -0.127 local terms energy: -252.960015 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -51.916 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -72.648 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: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -840.727480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.727480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.727480 (E_RNA) where: Base-Base interactions energy: -578.488 where: short stacking energy: -267.245 Base-Backbone interact. energy: -1.186 local terms energy: -261.053447 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -73.246 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: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -810.322121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.322121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.322121 (E_RNA) where: Base-Base interactions energy: -559.362 where: short stacking energy: -235.060 Base-Backbone interact. energy: -2.662 local terms energy: -248.297804 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -67.406 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: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -709.653503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.653503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.653503 (E_RNA) where: Base-Base interactions energy: -492.594 where: short stacking energy: -197.735 Base-Backbone interact. energy: -0.926 local terms energy: -216.133172 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -47.762 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: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -677.848823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.848823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.848823 (E_RNA) where: Base-Base interactions energy: -449.963 where: short stacking energy: -195.546 Base-Backbone interact. energy: -3.266 local terms energy: -224.619863 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -56.801 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: 412 Temperature: 1.200000 Total energy: -533.654794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.654794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.654794 (E_RNA) where: Base-Base interactions energy: -362.492 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.471 local terms energy: -170.692403 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -34.156 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: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -504.005501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.005501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.005501 (E_RNA) where: Base-Base interactions energy: -307.108 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.279 local terms energy: -196.618037 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -39.445 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: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -468.948448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.948448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.948448 (E_RNA) where: Base-Base interactions energy: -296.468 where: short stacking energy: -130.163 Base-Backbone interact. energy: -0.106 local terms energy: -172.374280 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -31.099 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: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -371.939093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.939093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.939093 (E_RNA) where: Base-Base interactions energy: -220.271 where: short stacking energy: -105.991 Base-Backbone interact. energy: 0.487 local terms energy: -152.155789 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -10.429 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: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -873.075793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.075793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.075793 (E_RNA) where: Base-Base interactions energy: -627.731 where: short stacking energy: -248.991 Base-Backbone interact. energy: 0.358 local terms energy: -245.702711 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -73.226 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: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -823.481545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.481545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.481545 (E_RNA) where: Base-Base interactions energy: -564.138 where: short stacking energy: -239.988 Base-Backbone interact. energy: -1.536 local terms energy: -257.807679 where: bonds (distance) C4'-P energy: -51.835 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -73.937 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: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -825.524063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.524063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.524063 (E_RNA) where: Base-Base interactions energy: -554.987 where: short stacking energy: -255.575 Base-Backbone interact. energy: -1.235 local terms energy: -269.301967 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -74.825 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: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -787.262626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.262626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.262626 (E_RNA) where: Base-Base interactions energy: -556.203 where: short stacking energy: -229.228 Base-Backbone interact. energy: -0.640 local terms energy: -230.419895 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -61.496 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: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -729.030849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.030849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.030849 (E_RNA) where: Base-Base interactions energy: -501.260 where: short stacking energy: -193.839 Base-Backbone interact. energy: -0.609 local terms energy: -227.161393 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -36.665 tors. eta vs tors. theta energy: -55.690 Dist. restrs. and SS energy: 0.000 (S_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: 413 Temperature: 1.150000 Total energy: -679.898104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.898104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.898104 (E_RNA) where: Base-Base interactions energy: -464.315 where: short stacking energy: -214.327 Base-Backbone interact. energy: -0.919 local terms energy: -214.663244 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -63.600 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: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -544.323906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.323906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.323906 (E_RNA) where: Base-Base interactions energy: -355.951 where: short stacking energy: -145.548 Base-Backbone interact. energy: -0.603 local terms energy: -187.769322 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -41.311 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -514.696401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.696401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.696401 (E_RNA) where: Base-Base interactions energy: -335.904 where: short stacking energy: -151.282 Base-Backbone interact. energy: -0.401 local terms energy: -178.392338 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -27.028 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -420.445115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.445115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.445115 (E_RNA) where: Base-Base interactions energy: -259.149 where: short stacking energy: -119.788 Base-Backbone interact. energy: -0.308 local terms energy: -160.988095 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -25.384 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: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -354.833786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.833786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.833786 (E_RNA) where: Base-Base interactions energy: -203.054 where: short stacking energy: -107.094 Base-Backbone interact. energy: -1.274 local terms energy: -150.506412 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: 1.621 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: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -876.985788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.985788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.985788 (E_RNA) where: Base-Base interactions energy: -606.000 where: short stacking energy: -250.499 Base-Backbone interact. energy: 0.245 local terms energy: -271.230699 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -60.041 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -74.659 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -833.455299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.455299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.455299 (E_RNA) where: Base-Base interactions energy: -584.936 where: short stacking energy: -257.023 Base-Backbone interact. energy: -0.209 local terms energy: -248.310005 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -79.237 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: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -843.623941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.623941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.623941 (E_RNA) where: Base-Base interactions energy: -581.352 where: short stacking energy: -258.329 Base-Backbone interact. energy: -1.728 local terms energy: -260.543723 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -76.282 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: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -794.520733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.520733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.520733 (E_RNA) where: Base-Base interactions energy: -557.322 where: short stacking energy: -218.803 Base-Backbone interact. energy: -0.775 local terms energy: -236.422882 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -68.872 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: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -750.655011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.655011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.655011 (E_RNA) where: Base-Base interactions energy: -514.964 where: short stacking energy: -231.285 Base-Backbone interact. energy: -1.632 local terms energy: -234.059694 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -71.735 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: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -675.512040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.512040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.512040 (E_RNA) where: Base-Base interactions energy: -471.844 where: short stacking energy: -223.812 Base-Backbone interact. energy: -1.430 local terms energy: -202.238453 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -60.082 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: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -519.645568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.645568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.645568 (E_RNA) where: Base-Base interactions energy: -343.497 where: short stacking energy: -143.788 Base-Backbone interact. energy: 0.283 local terms energy: -176.431041 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -33.297 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: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -526.631756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.631756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.631756 (E_RNA) where: Base-Base interactions energy: -345.448 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.505 local terms energy: -180.678714 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -35.534 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: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -377.020225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.020225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.020225 (E_RNA) where: Base-Base interactions energy: -214.421 where: short stacking energy: -114.416 Base-Backbone interact. energy: -0.361 local terms energy: -162.237771 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -22.961 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: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -411.702171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.702171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.702171 (E_RNA) where: Base-Base interactions energy: -242.509 where: short stacking energy: -114.961 Base-Backbone interact. energy: -0.927 local terms energy: -168.265863 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -12.598 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: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -876.571010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.571010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.571010 (E_RNA) where: Base-Base interactions energy: -620.307 where: short stacking energy: -262.192 Base-Backbone interact. energy: -1.111 local terms energy: -255.153459 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -74.946 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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -855.138181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.138181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.138181 (E_RNA) where: Base-Base interactions energy: -590.131 where: short stacking energy: -265.154 Base-Backbone interact. energy: -0.706 local terms energy: -264.300930 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -57.944 flat angles P-C4'-P energy: -31.228 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: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -823.144741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.144741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.144741 (E_RNA) where: Base-Base interactions energy: -571.889 where: short stacking energy: -246.279 Base-Backbone interact. energy: 2.562 local terms energy: -253.817888 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -31.141 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: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -799.769237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.769237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.769237 (E_RNA) where: Base-Base interactions energy: -565.745 where: short stacking energy: -229.763 Base-Backbone interact. energy: -0.663 local terms energy: -233.361074 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -60.314 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: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -738.375837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.375837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.375837 (E_RNA) where: Base-Base interactions energy: -532.758 where: short stacking energy: -221.766 Base-Backbone interact. energy: -0.780 local terms energy: -204.838008 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -56.871 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: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -686.538867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.538867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.538867 (E_RNA) where: Base-Base interactions energy: -468.334 where: short stacking energy: -224.577 Base-Backbone interact. energy: -0.462 local terms energy: -217.743089 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -62.073 Dist. restrs. and SS energy: 0.000 (S_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: 415 Temperature: 1.200000 Total energy: -510.096855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.096855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.096855 (E_RNA) where: Base-Base interactions energy: -312.547 where: short stacking energy: -163.065 Base-Backbone interact. energy: 1.110 local terms energy: -198.659572 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -40.015 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: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -546.015979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.015979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.015979 (E_RNA) where: Base-Base interactions energy: -358.731 where: short stacking energy: -152.066 Base-Backbone interact. energy: -1.229 local terms energy: -186.055568 where: bonds (distance) C4'-P energy: -39.532 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -38.329 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: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -347.510864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.510864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.510864 (E_RNA) where: Base-Base interactions energy: -180.029 where: short stacking energy: -107.079 Base-Backbone interact. energy: -0.534 local terms energy: -166.947619 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -15.261 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: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -437.794719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.794719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.794719 (E_RNA) where: Base-Base interactions energy: -262.982 where: short stacking energy: -124.129 Base-Backbone interact. energy: -1.211 local terms energy: -173.601799 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -18.434 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: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -893.362124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.362124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.362124 (E_RNA) where: Base-Base interactions energy: -620.905 where: short stacking energy: -272.353 Base-Backbone interact. energy: -1.078 local terms energy: -271.378544 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -78.602 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: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -844.486549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.486549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.486549 (E_RNA) where: Base-Base interactions energy: -583.827 where: short stacking energy: -267.974 Base-Backbone interact. energy: 1.292 local terms energy: -261.950865 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -72.861 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: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -813.309925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.309925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.309925 (E_RNA) where: Base-Base interactions energy: -560.745 where: short stacking energy: -234.229 Base-Backbone interact. energy: -3.222 local terms energy: -249.342497 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -64.505 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: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -793.200882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.200882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.200882 (E_RNA) where: Base-Base interactions energy: -577.280 where: short stacking energy: -231.877 Base-Backbone interact. energy: 1.849 local terms energy: -217.769154 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -70.667 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: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -741.662934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.662934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.662934 (E_RNA) where: Base-Base interactions energy: -519.283 where: short stacking energy: -219.826 Base-Backbone interact. energy: -1.493 local terms energy: -220.886941 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -49.647 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: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -683.509423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.509423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.509423 (E_RNA) where: Base-Base interactions energy: -446.088 where: short stacking energy: -206.994 Base-Backbone interact. energy: -1.132 local terms energy: -236.289235 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -30.513 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: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -538.309229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.309229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.309229 (E_RNA) where: Base-Base interactions energy: -347.055 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.936 local terms energy: -190.318386 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -30.696 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: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -498.053444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.053444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.053444 (E_RNA) where: Base-Base interactions energy: -310.544 where: short stacking energy: -153.685 Base-Backbone interact. energy: 0.138 local terms energy: -187.647891 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -43.602 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: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -444.003497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.003497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.003497 (E_RNA) where: Base-Base interactions energy: -278.718 where: short stacking energy: -122.563 Base-Backbone interact. energy: -0.347 local terms energy: -164.938053 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -23.849 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: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -367.969654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.969654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.969654 (E_RNA) where: Base-Base interactions energy: -212.779 where: short stacking energy: -105.568 Base-Backbone interact. energy: 2.000 local terms energy: -157.190832 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -18.880 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: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -883.524973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.524973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.524973 (E_RNA) where: Base-Base interactions energy: -613.249 where: short stacking energy: -265.670 Base-Backbone interact. energy: -1.987 local terms energy: -268.288886 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -74.995 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: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -862.832383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.832383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.832383 (E_RNA) where: Base-Base interactions energy: -589.213 where: short stacking energy: -268.264 Base-Backbone interact. energy: -1.416 local terms energy: -272.202987 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -80.329 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: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -810.984909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.984909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.984909 (E_RNA) where: Base-Base interactions energy: -578.100 where: short stacking energy: -227.987 Base-Backbone interact. energy: -0.735 local terms energy: -232.150474 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -59.647 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: 417 Temperature: 1.050000 Total energy: -775.476117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.476117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.476117 (E_RNA) where: Base-Base interactions energy: -524.805 where: short stacking energy: -223.049 Base-Backbone interact. energy: -1.209 local terms energy: -249.461627 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -66.185 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: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -729.952819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.952819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.952819 (E_RNA) where: Base-Base interactions energy: -497.652 where: short stacking energy: -224.463 Base-Backbone interact. energy: -1.132 local terms energy: -231.168832 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -63.495 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: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -676.567109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.567109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.567109 (E_RNA) where: Base-Base interactions energy: -455.122 where: short stacking energy: -215.413 Base-Backbone interact. energy: 0.089 local terms energy: -221.534217 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -64.932 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: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -620.900950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.900950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.900950 (E_RNA) where: Base-Base interactions energy: -427.362 where: short stacking energy: -168.626 Base-Backbone interact. energy: 0.163 local terms energy: -193.701571 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -42.860 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: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -479.447391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.447391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.447391 (E_RNA) where: Base-Base interactions energy: -295.688 where: short stacking energy: -149.208 Base-Backbone interact. energy: 1.059 local terms energy: -184.818002 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -32.368 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: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -475.151869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.151869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.151869 (E_RNA) where: Base-Base interactions energy: -291.520 where: short stacking energy: -139.965 Base-Backbone interact. energy: -0.111 local terms energy: -183.521235 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -28.132 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: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -373.876829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.876829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.876829 (E_RNA) where: Base-Base interactions energy: -208.508 where: short stacking energy: -111.089 Base-Backbone interact. energy: -0.464 local terms energy: -164.904928 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -22.204 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: 418 Temperature: 0.900000 Total energy: -861.622895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.622895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.622895 (E_RNA) where: Base-Base interactions energy: -594.676 where: short stacking energy: -271.324 Base-Backbone interact. energy: -0.972 local terms energy: -265.974999 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -80.541 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: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -874.820874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.820874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.820874 (E_RNA) where: Base-Base interactions energy: -614.044 where: short stacking energy: -258.552 Base-Backbone interact. energy: -0.292 local terms energy: -260.484843 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -77.232 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: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -830.505196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.505196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.505196 (E_RNA) where: Base-Base interactions energy: -592.450 where: short stacking energy: -240.098 Base-Backbone interact. energy: -2.525 local terms energy: -235.529261 where: bonds (distance) C4'-P energy: -54.458 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -60.976 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: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -769.606032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.606032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.606032 (E_RNA) where: Base-Base interactions energy: -538.783 where: short stacking energy: -242.017 Base-Backbone interact. energy: -1.241 local terms energy: -229.581767 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -36.629 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -71.055 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: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -740.077758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.077758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.077758 (E_RNA) where: Base-Base interactions energy: -528.054 where: short stacking energy: -230.030 Base-Backbone interact. energy: -0.078 local terms energy: -211.946018 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -38.535 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -47.772 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: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -727.308401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.308401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.308401 (E_RNA) where: Base-Base interactions energy: -494.641 where: short stacking energy: -215.537 Base-Backbone interact. energy: -1.130 local terms energy: -231.537447 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -59.972 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: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -588.887436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.887436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.887436 (E_RNA) where: Base-Base interactions energy: -378.038 where: short stacking energy: -182.998 Base-Backbone interact. energy: -0.253 local terms energy: -210.596536 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -45.491 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: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -461.699977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.699977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.699977 (E_RNA) where: Base-Base interactions energy: -287.951 where: short stacking energy: -128.387 Base-Backbone interact. energy: 0.208 local terms energy: -173.956827 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -22.502 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: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -483.698742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.698742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.698742 (E_RNA) where: Base-Base interactions energy: -311.276 where: short stacking energy: -144.329 Base-Backbone interact. energy: -1.213 local terms energy: -171.209941 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -31.388 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: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -368.452713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.452713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.452713 (E_RNA) where: Base-Base interactions energy: -221.761 where: short stacking energy: -106.059 Base-Backbone interact. energy: 0.016 local terms energy: -146.707523 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -4.426 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: 419 Temperature: 0.900000 Total energy: -863.455494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.455494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.455494 (E_RNA) where: Base-Base interactions energy: -599.912 where: short stacking energy: -273.067 Base-Backbone interact. energy: -0.409 local terms energy: -263.133846 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -79.733 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: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -869.034742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.034742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.034742 (E_RNA) where: Base-Base interactions energy: -594.477 where: short stacking energy: -256.926 Base-Backbone interact. energy: -1.649 local terms energy: -272.908599 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -61.372 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -78.595 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: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -824.427235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.427235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.427235 (E_RNA) where: Base-Base interactions energy: -581.765 where: short stacking energy: -239.010 Base-Backbone interact. energy: -0.796 local terms energy: -241.866356 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -67.048 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: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -759.554881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.554881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.554881 (E_RNA) where: Base-Base interactions energy: -526.685 where: short stacking energy: -213.648 Base-Backbone interact. energy: 0.358 local terms energy: -233.228237 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -67.622 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: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -757.641868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.641868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.641868 (E_RNA) where: Base-Base interactions energy: -502.798 where: short stacking energy: -232.342 Base-Backbone interact. energy: -0.236 local terms energy: -254.607383 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -64.354 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: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -726.980919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.980919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.980919 (E_RNA) where: Base-Base interactions energy: -517.045 where: short stacking energy: -232.906 Base-Backbone interact. energy: -0.733 local terms energy: -209.202819 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -64.951 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: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -582.388767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.388767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.388767 (E_RNA) where: Base-Base interactions energy: -383.411 where: short stacking energy: -158.972 Base-Backbone interact. energy: 0.714 local terms energy: -199.691600 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -35.635 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: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -444.660198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.660198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.660198 (E_RNA) where: Base-Base interactions energy: -283.247 where: short stacking energy: -131.419 Base-Backbone interact. energy: 0.412 local terms energy: -161.825814 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -13.770 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: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -444.620130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.620130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.620130 (E_RNA) where: Base-Base interactions energy: -291.685 where: short stacking energy: -129.384 Base-Backbone interact. energy: -0.523 local terms energy: -152.412521 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -21.476 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: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -399.159700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.159700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.159700 (E_RNA) where: Base-Base interactions energy: -241.573 where: short stacking energy: -109.836 Base-Backbone interact. energy: 0.583 local terms energy: -158.169832 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -18.857 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: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -872.485163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.485163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.485163 (E_RNA) where: Base-Base interactions energy: -608.211 where: short stacking energy: -253.317 Base-Backbone interact. energy: -0.829 local terms energy: -263.444584 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -74.074 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: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -846.945054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.945054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.945054 (E_RNA) where: Base-Base interactions energy: -582.856 where: short stacking energy: -257.144 Base-Backbone interact. energy: -0.370 local terms energy: -263.718434 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -54.719 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -75.165 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: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -815.111670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.111670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.111670 (E_RNA) where: Base-Base interactions energy: -577.863 where: short stacking energy: -232.532 Base-Backbone interact. energy: 2.407 local terms energy: -239.655607 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -34.383 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: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -792.189004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.189004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.189004 (E_RNA) where: Base-Base interactions energy: -550.645 where: short stacking energy: -247.355 Base-Backbone interact. energy: -0.977 local terms energy: -240.566748 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -34.138 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: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -733.156281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.156281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.156281 (E_RNA) where: Base-Base interactions energy: -512.563 where: short stacking energy: -216.847 Base-Backbone interact. energy: -0.587 local terms energy: -220.006491 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -58.166 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: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -708.270966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.270966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.270966 (E_RNA) where: Base-Base interactions energy: -499.481 where: short stacking energy: -216.458 Base-Backbone interact. energy: -0.384 local terms energy: -208.406108 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -55.771 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: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -577.314538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.314538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.314538 (E_RNA) where: Base-Base interactions energy: -370.458 where: short stacking energy: -182.927 Base-Backbone interact. energy: -0.386 local terms energy: -206.470543 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -45.482 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: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -468.281643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.281643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.281643 (E_RNA) where: Base-Base interactions energy: -293.079 where: short stacking energy: -148.178 Base-Backbone interact. energy: -1.082 local terms energy: -174.120901 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -39.802 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -29.249 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: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -458.850989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.850989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.850989 (E_RNA) where: Base-Base interactions energy: -291.139 where: short stacking energy: -129.520 Base-Backbone interact. energy: -1.053 local terms energy: -166.658983 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -19.466 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: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -348.970767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.970767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.970767 (E_RNA) where: Base-Base interactions energy: -198.249 where: short stacking energy: -108.548 Base-Backbone interact. energy: 1.700 local terms energy: -152.422449 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -21.093 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: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -877.013037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.013037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.013037 (E_RNA) where: Base-Base interactions energy: -617.738 where: short stacking energy: -273.145 Base-Backbone interact. energy: 1.405 local terms energy: -260.679775 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -78.733 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: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -852.936022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.936022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.936022 (E_RNA) where: Base-Base interactions energy: -604.293 where: short stacking energy: -246.255 Base-Backbone interact. energy: 3.342 local terms energy: -251.985476 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -73.495 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: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -846.814326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.814326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.814326 (E_RNA) where: Base-Base interactions energy: -583.127 where: short stacking energy: -252.032 Base-Backbone interact. energy: -1.998 local terms energy: -261.689429 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -72.849 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: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -803.044552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.044552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.044552 (E_RNA) where: Base-Base interactions energy: -560.510 where: short stacking energy: -241.448 Base-Backbone interact. energy: -0.926 local terms energy: -241.608054 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -30.990 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: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -761.672416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.672416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.672416 (E_RNA) where: Base-Base interactions energy: -515.820 where: short stacking energy: -231.517 Base-Backbone interact. energy: -0.195 local terms energy: -245.658055 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -65.956 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: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -717.419772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.419772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.419772 (E_RNA) where: Base-Base interactions energy: -511.338 where: short stacking energy: -212.759 Base-Backbone interact. energy: -0.461 local terms energy: -205.620340 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -57.746 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: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -565.917152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.917152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.917152 (E_RNA) where: Base-Base interactions energy: -375.111 where: short stacking energy: -171.757 Base-Backbone interact. energy: -0.538 local terms energy: -190.268236 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -43.799 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: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -474.417593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.417593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.417593 (E_RNA) where: Base-Base interactions energy: -288.940 where: short stacking energy: -131.957 Base-Backbone interact. energy: -0.536 local terms energy: -184.941540 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -21.626 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: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -465.095011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.095011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.095011 (E_RNA) where: Base-Base interactions energy: -287.995 where: short stacking energy: -138.649 Base-Backbone interact. energy: -0.648 local terms energy: -176.451639 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -22.369 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: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -354.944993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.944993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.944993 (E_RNA) where: Base-Base interactions energy: -213.842 where: short stacking energy: -117.624 Base-Backbone interact. energy: 1.101 local terms energy: -142.204167 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -14.466 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: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -888.650279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.650279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.650279 (E_RNA) where: Base-Base interactions energy: -620.223 where: short stacking energy: -266.735 Base-Backbone interact. energy: -0.191 local terms energy: -268.237144 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -78.728 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: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -836.740106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.740106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.740106 (E_RNA) where: Base-Base interactions energy: -587.873 where: short stacking energy: -238.799 Base-Backbone interact. energy: -0.614 local terms energy: -248.252840 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -65.035 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: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -835.381411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.381411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.381411 (E_RNA) where: Base-Base interactions energy: -573.798 where: short stacking energy: -256.076 Base-Backbone interact. energy: -1.409 local terms energy: -260.173884 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -60.121 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -77.507 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: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -783.774888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.774888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.774888 (E_RNA) where: Base-Base interactions energy: -551.557 where: short stacking energy: -220.127 Base-Backbone interact. energy: -1.273 local terms energy: -230.945103 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -68.156 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: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -720.999601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.999601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.999601 (E_RNA) where: Base-Base interactions energy: -489.694 where: short stacking energy: -225.369 Base-Backbone interact. energy: -1.085 local terms energy: -230.220701 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -37.049 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: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -656.172635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.172635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.172635 (E_RNA) where: Base-Base interactions energy: -437.353 where: short stacking energy: -185.695 Base-Backbone interact. energy: -1.826 local terms energy: -216.993755 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -53.476 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: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -593.934729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.934729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.934729 (E_RNA) where: Base-Base interactions energy: -396.102 where: short stacking energy: -178.507 Base-Backbone interact. energy: -0.807 local terms energy: -197.024924 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -49.839 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: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -473.497669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.497669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.497669 (E_RNA) where: Base-Base interactions energy: -306.755 where: short stacking energy: -148.432 Base-Backbone interact. energy: -1.937 local terms energy: -164.806280 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -29.131 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: 422 Temperature: 1.300000 Total energy: -452.542397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.542397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.542397 (E_RNA) where: Base-Base interactions energy: -283.517 where: short stacking energy: -131.386 Base-Backbone interact. energy: -1.380 local terms energy: -167.644952 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -31.899 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: 422 Temperature: 1.350000 Total energy: -365.977537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.977537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.977537 (E_RNA) where: Base-Base interactions energy: -212.433 where: short stacking energy: -122.132 Base-Backbone interact. energy: 2.173 local terms energy: -155.717539 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -26.658 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: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -885.084999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.084999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.084999 (E_RNA) where: Base-Base interactions energy: -622.523 where: short stacking energy: -251.059 Base-Backbone interact. energy: 0.322 local terms energy: -262.884011 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -73.208 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: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -863.785444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.785444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.785444 (E_RNA) where: Base-Base interactions energy: -585.405 where: short stacking energy: -272.230 Base-Backbone interact. energy: -1.152 local terms energy: -277.228398 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -42.031 tors. eta vs tors. theta energy: -80.096 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: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -829.971283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.971283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.971283 (E_RNA) where: Base-Base interactions energy: -595.357 where: short stacking energy: -237.015 Base-Backbone interact. energy: 0.824 local terms energy: -235.438200 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -62.733 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: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -780.252274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.252274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.252274 (E_RNA) where: Base-Base interactions energy: -547.621 where: short stacking energy: -219.223 Base-Backbone interact. energy: -0.892 local terms energy: -231.739544 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -61.255 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: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -719.333467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.333467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.333467 (E_RNA) where: Base-Base interactions energy: -486.906 where: short stacking energy: -225.836 Base-Backbone interact. energy: -1.217 local terms energy: -231.210456 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -67.051 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: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -711.632960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.632960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.632960 (E_RNA) where: Base-Base interactions energy: -488.265 where: short stacking energy: -205.754 Base-Backbone interact. energy: -0.399 local terms energy: -222.969274 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -52.838 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: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -600.272415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.272415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.272415 (E_RNA) where: Base-Base interactions energy: -392.082 where: short stacking energy: -188.169 Base-Backbone interact. energy: -0.296 local terms energy: -207.894341 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -48.497 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: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -534.144028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.144028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.144028 (E_RNA) where: Base-Base interactions energy: -343.178 where: short stacking energy: -158.712 Base-Backbone interact. energy: -0.127 local terms energy: -190.838801 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -39.310 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: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -435.276497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.276497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.276497 (E_RNA) where: Base-Base interactions energy: -272.612 where: short stacking energy: -120.916 Base-Backbone interact. energy: -1.912 local terms energy: -160.752468 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -39.292 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -19.809 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: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -365.144459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.144459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.144459 (E_RNA) where: Base-Base interactions energy: -218.833 where: short stacking energy: -109.331 Base-Backbone interact. energy: -0.644 local terms energy: -145.667517 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -17.080 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: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -892.007997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.007997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.007997 (E_RNA) where: Base-Base interactions energy: -622.802 where: short stacking energy: -263.947 Base-Backbone interact. energy: 1.935 local terms energy: -271.140890 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -41.892 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: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -844.138650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.138650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.138650 (E_RNA) where: Base-Base interactions energy: -577.223 where: short stacking energy: -267.033 Base-Backbone interact. energy: -1.645 local terms energy: -265.271229 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -80.748 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: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -835.350354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.350354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.350354 (E_RNA) where: Base-Base interactions energy: -600.175 where: short stacking energy: -242.096 Base-Backbone interact. energy: 0.712 local terms energy: -235.887502 where: bonds (distance) C4'-P energy: -37.364 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -64.849 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: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -791.790305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.790305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.790305 (E_RNA) where: Base-Base interactions energy: -534.636 where: short stacking energy: -237.737 Base-Backbone interact. energy: 0.385 local terms energy: -257.539421 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -55.176 flat angles P-C4'-P energy: -32.008 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: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -722.155753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.155753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.155753 (E_RNA) where: Base-Base interactions energy: -483.130 where: short stacking energy: -230.781 Base-Backbone interact. energy: -0.658 local terms energy: -238.368159 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -63.076 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: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -727.822019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.822019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.822019 (E_RNA) where: Base-Base interactions energy: -497.466 where: short stacking energy: -213.490 Base-Backbone interact. energy: -1.151 local terms energy: -229.205024 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -55.264 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: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -572.109590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.109590 (E_RNA) where: Base-Base interactions energy: -376.859 where: short stacking energy: -154.517 Base-Backbone interact. energy: -3.134 local terms energy: -192.116069 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -46.715 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: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -516.483170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.483170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.483170 (E_RNA) where: Base-Base interactions energy: -327.050 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.744 local terms energy: -188.688807 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -30.389 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: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -417.502940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.502940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.502940 (E_RNA) where: Base-Base interactions energy: -263.848 where: short stacking energy: -132.918 Base-Backbone interact. energy: -0.202 local terms energy: -153.452106 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -12.750 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: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -377.549240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.549240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.549240 (E_RNA) where: Base-Base interactions energy: -228.067 where: short stacking energy: -106.327 Base-Backbone interact. energy: -0.769 local terms energy: -148.713173 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -16.992 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -878.987477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.987477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.987477 (E_RNA) where: Base-Base interactions energy: -623.796 where: short stacking energy: -270.536 Base-Backbone interact. energy: -1.459 local terms energy: -253.732423 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -77.912 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: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -832.481011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.481011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.481011 (E_RNA) where: Base-Base interactions energy: -591.542 where: short stacking energy: -237.509 Base-Backbone interact. energy: -1.079 local terms energy: -239.860335 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -71.735 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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -843.494417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.494417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.494417 (E_RNA) where: Base-Base interactions energy: -574.944 where: short stacking energy: -255.030 Base-Backbone interact. energy: -0.737 local terms energy: -267.814214 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -76.925 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: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -741.677983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.677983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.677983 (E_RNA) where: Base-Base interactions energy: -495.596 where: short stacking energy: -220.517 Base-Backbone interact. energy: 0.377 local terms energy: -246.458885 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -66.183 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: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -777.087257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.087257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.087257 (E_RNA) where: Base-Base interactions energy: -534.856 where: short stacking energy: -223.191 Base-Backbone interact. energy: 0.878 local terms energy: -243.109654 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -43.500 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: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -721.986314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.986314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.986314 (E_RNA) where: Base-Base interactions energy: -498.339 where: short stacking energy: -223.953 Base-Backbone interact. energy: -1.071 local terms energy: -222.575784 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -63.904 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: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -590.176587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.176587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.176587 (E_RNA) where: Base-Base interactions energy: -378.054 where: short stacking energy: -171.995 Base-Backbone interact. energy: -1.032 local terms energy: -211.089910 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -49.027 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: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -523.056188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.056188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.056188 (E_RNA) where: Base-Base interactions energy: -338.596 where: short stacking energy: -158.098 Base-Backbone interact. energy: -0.045 local terms energy: -184.414723 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -34.386 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: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -467.335413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.335413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.335413 (E_RNA) where: Base-Base interactions energy: -297.343 where: short stacking energy: -119.414 Base-Backbone interact. energy: -0.844 local terms energy: -169.147718 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -23.711 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: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -340.823518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.823518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.823518 (E_RNA) where: Base-Base interactions energy: -195.090 where: short stacking energy: -94.941 Base-Backbone interact. energy: -0.984 local terms energy: -144.749745 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -6.482 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: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -878.947896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.947896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.947896 (E_RNA) where: Base-Base interactions energy: -610.258 where: short stacking energy: -242.047 Base-Backbone interact. energy: -0.786 local terms energy: -267.903520 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -56.886 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -70.938 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: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -830.921666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.921666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.921666 (E_RNA) where: Base-Base interactions energy: -588.869 where: short stacking energy: -240.378 Base-Backbone interact. energy: 3.775 local terms energy: -245.827759 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -63.762 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: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -806.784257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.784257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.784257 (E_RNA) where: Base-Base interactions energy: -556.510 where: short stacking energy: -248.671 Base-Backbone interact. energy: -1.859 local terms energy: -248.415232 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -75.015 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: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -717.152795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.152795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.152795 (E_RNA) where: Base-Base interactions energy: -489.036 where: short stacking energy: -223.363 Base-Backbone interact. energy: -0.654 local terms energy: -227.462534 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -58.966 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: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -785.415363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.415363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.415363 (E_RNA) where: Base-Base interactions energy: -550.246 where: short stacking energy: -227.051 Base-Backbone interact. energy: 0.538 local terms energy: -235.707571 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -66.682 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: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -692.926916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.926916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.926916 (E_RNA) where: Base-Base interactions energy: -467.079 where: short stacking energy: -213.555 Base-Backbone interact. energy: -0.224 local terms energy: -225.623209 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -59.720 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: 426 Temperature: 1.200000 Total energy: -585.536702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.536702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536702 (E_RNA) where: Base-Base interactions energy: -397.067 where: short stacking energy: -183.934 Base-Backbone interact. energy: -1.582 local terms energy: -186.887460 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -44.630 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: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -523.203228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.203228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.203228 (E_RNA) where: Base-Base interactions energy: -338.504 where: short stacking energy: -149.821 Base-Backbone interact. energy: -1.787 local terms energy: -182.911969 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -32.099 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: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -479.740681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.740681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.740681 (E_RNA) where: Base-Base interactions energy: -298.832 where: short stacking energy: -114.316 Base-Backbone interact. energy: 1.580 local terms energy: -182.488105 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -11.219 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: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -351.995425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.995425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.995425 (E_RNA) where: Base-Base interactions energy: -199.229 where: short stacking energy: -118.200 Base-Backbone interact. energy: -0.070 local terms energy: -152.696919 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -17.839 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: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -886.013319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.013319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.013319 (E_RNA) where: Base-Base interactions energy: -624.878 where: short stacking energy: -265.754 Base-Backbone interact. energy: -1.404 local terms energy: -259.731174 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -76.526 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: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -842.545528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.545528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.545528 (E_RNA) where: Base-Base interactions energy: -593.786 where: short stacking energy: -243.709 Base-Backbone interact. energy: 0.095 local terms energy: -248.854342 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -73.416 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: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -826.051378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.051378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.051378 (E_RNA) where: Base-Base interactions energy: -564.157 where: short stacking energy: -255.439 Base-Backbone interact. energy: -2.674 local terms energy: -259.220394 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -78.418 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: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -789.167101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.167101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.167101 (E_RNA) where: Base-Base interactions energy: -549.347 where: short stacking energy: -236.478 Base-Backbone interact. energy: 0.014 local terms energy: -239.834827 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -32.919 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: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -706.117009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.117009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.117009 (E_RNA) where: Base-Base interactions energy: -495.727 where: short stacking energy: -212.675 Base-Backbone interact. energy: -1.343 local terms energy: -209.047120 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -52.967 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: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -726.373784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.373784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.373784 (E_RNA) where: Base-Base interactions energy: -504.149 where: short stacking energy: -211.897 Base-Backbone interact. energy: -1.275 local terms energy: -220.950655 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -64.432 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: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -593.457774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.457774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.457774 (E_RNA) where: Base-Base interactions energy: -376.211 where: short stacking energy: -156.424 Base-Backbone interact. energy: -1.305 local terms energy: -215.941339 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -39.707 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: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -499.187581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.187581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.187581 (E_RNA) where: Base-Base interactions energy: -297.915 where: short stacking energy: -142.385 Base-Backbone interact. energy: -2.369 local terms energy: -198.903749 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -35.676 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: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -487.606402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.606402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.606402 (E_RNA) where: Base-Base interactions energy: -308.032 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.281 local terms energy: -179.293529 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -26.070 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: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -359.776738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.776738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.776738 (E_RNA) where: Base-Base interactions energy: -211.464 where: short stacking energy: -133.467 Base-Backbone interact. energy: -1.069 local terms energy: -147.243754 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -23.513 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: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -890.271138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.271138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.271138 (E_RNA) where: Base-Base interactions energy: -607.246 where: short stacking energy: -255.396 Base-Backbone interact. energy: 0.865 local terms energy: -283.890478 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -60.051 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -80.823 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: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -855.969937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.969937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.969937 (E_RNA) where: Base-Base interactions energy: -598.826 where: short stacking energy: -246.935 Base-Backbone interact. energy: -2.347 local terms energy: -254.795977 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -69.962 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: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -822.310629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.310629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.310629 (E_RNA) where: Base-Base interactions energy: -560.337 where: short stacking energy: -245.791 Base-Backbone interact. energy: -0.315 local terms energy: -261.658752 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -60.550 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -70.693 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: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -818.249093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.249093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.249093 (E_RNA) where: Base-Base interactions energy: -562.826 where: short stacking energy: -262.629 Base-Backbone interact. energy: -1.429 local terms energy: -253.994027 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -80.433 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: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -729.363770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.363770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.363770 (E_RNA) where: Base-Base interactions energy: -498.044 where: short stacking energy: -221.060 Base-Backbone interact. energy: 1.037 local terms energy: -232.356863 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -60.865 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: 428 Temperature: 1.150000 Total energy: -674.398994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.398994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.398994 (E_RNA) where: Base-Base interactions energy: -459.509 where: short stacking energy: -192.684 Base-Backbone interact. energy: -0.798 local terms energy: -214.091028 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -45.123 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -586.232377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.232377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.232377 (E_RNA) where: Base-Base interactions energy: -379.873 where: short stacking energy: -180.758 Base-Backbone interact. energy: -1.404 local terms energy: -204.955009 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -49.633 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: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -493.408062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.408062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.408062 (E_RNA) where: Base-Base interactions energy: -321.817 where: short stacking energy: -150.601 Base-Backbone interact. energy: -1.927 local terms energy: -169.664221 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -29.815 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: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -505.056029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.056029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.056029 (E_RNA) where: Base-Base interactions energy: -332.147 where: short stacking energy: -134.712 Base-Backbone interact. energy: -1.762 local terms energy: -171.147605 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -21.275 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: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -362.054561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.054561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.054561 (E_RNA) where: Base-Base interactions energy: -205.955 where: short stacking energy: -102.986 Base-Backbone interact. energy: -1.184 local terms energy: -154.916071 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -8.578 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: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -880.537962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.537962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.537962 (E_RNA) where: Base-Base interactions energy: -604.539 where: short stacking energy: -261.637 Base-Backbone interact. energy: -0.645 local terms energy: -275.353423 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -76.597 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: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -819.388209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.388209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.388209 (E_RNA) where: Base-Base interactions energy: -573.792 where: short stacking energy: -224.880 Base-Backbone interact. energy: 0.712 local terms energy: -246.307648 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -66.452 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: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -822.505488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.505488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.505488 (E_RNA) where: Base-Base interactions energy: -579.931 where: short stacking energy: -228.506 Base-Backbone interact. energy: 0.038 local terms energy: -242.611910 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -66.774 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: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -805.269905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.269905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.269905 (E_RNA) where: Base-Base interactions energy: -548.533 where: short stacking energy: -250.818 Base-Backbone interact. energy: -1.679 local terms energy: -255.057890 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -56.120 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -78.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -751.155369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.155369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.155369 (E_RNA) where: Base-Base interactions energy: -514.129 where: short stacking energy: -221.665 Base-Backbone interact. energy: -1.136 local terms energy: -235.890163 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -61.696 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: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -667.160481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.160481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.160481 (E_RNA) where: Base-Base interactions energy: -442.142 where: short stacking energy: -208.148 Base-Backbone interact. energy: -1.454 local terms energy: -223.563910 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -36.106 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: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -599.453258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.453258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.453258 (E_RNA) where: Base-Base interactions energy: -400.629 where: short stacking energy: -182.124 Base-Backbone interact. energy: 0.084 local terms energy: -198.908540 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -41.984 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: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -532.715085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.715085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.715085 (E_RNA) where: Base-Base interactions energy: -352.215 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.513 local terms energy: -179.987040 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -456.268095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.268095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.268095 (E_RNA) where: Base-Base interactions energy: -288.100 where: short stacking energy: -123.950 Base-Backbone interact. energy: -1.084 local terms energy: -167.084381 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -32.650 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -21.731 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: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -366.738848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.738848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.738848 (E_RNA) where: Base-Base interactions energy: -210.716 where: short stacking energy: -105.254 Base-Backbone interact. energy: -0.546 local terms energy: -155.477044 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -9.073 Dist. restrs. and SS energy: 0.000 (S_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: 430 Temperature: 0.900000 Total energy: -871.825951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.825951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.825951 (E_RNA) where: Base-Base interactions energy: -590.409 where: short stacking energy: -259.338 Base-Backbone interact. energy: -0.933 local terms energy: -280.483185 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -78.306 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: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -834.421516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.421516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.421516 (E_RNA) where: Base-Base interactions energy: -577.496 where: short stacking energy: -243.186 Base-Backbone interact. energy: 1.081 local terms energy: -258.006645 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -63.415 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: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -814.826968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.826968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.826968 (E_RNA) where: Base-Base interactions energy: -562.597 where: short stacking energy: -250.790 Base-Backbone interact. energy: -0.457 local terms energy: -251.772936 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -76.245 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: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -813.037275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.037275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.037275 (E_RNA) where: Base-Base interactions energy: -573.102 where: short stacking energy: -240.051 Base-Backbone interact. energy: -0.561 local terms energy: -239.373658 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -34.627 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: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -730.951905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.951905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.951905 (E_RNA) where: Base-Base interactions energy: -506.161 where: short stacking energy: -217.205 Base-Backbone interact. energy: -1.693 local terms energy: -223.097428 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -55.022 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: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -679.360760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.360760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.360760 (E_RNA) where: Base-Base interactions energy: -453.225 where: short stacking energy: -210.895 Base-Backbone interact. energy: 0.657 local terms energy: -226.793460 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -57.206 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: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -617.604776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.604776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.604776 (E_RNA) where: Base-Base interactions energy: -408.490 where: short stacking energy: -189.937 Base-Backbone interact. energy: -1.317 local terms energy: -207.798461 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -44.501 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: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -559.556231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.556231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.556231 (E_RNA) where: Base-Base interactions energy: -368.062 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.172 local terms energy: -191.322597 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -29.857 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: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -444.901635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.901635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.901635 (E_RNA) where: Base-Base interactions energy: -276.642 where: short stacking energy: -133.419 Base-Backbone interact. energy: 0.114 local terms energy: -168.373225 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -21.852 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: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -371.665174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.665174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.665174 (E_RNA) where: Base-Base interactions energy: -215.876 where: short stacking energy: -121.017 Base-Backbone interact. energy: 1.066 local terms energy: -156.854647 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -24.040 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: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -881.582506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.582506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.582506 (E_RNA) where: Base-Base interactions energy: -615.486 where: short stacking energy: -251.952 Base-Backbone interact. energy: 1.365 local terms energy: -267.461456 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -77.192 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: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -840.504538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.504538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.504538 (E_RNA) where: Base-Base interactions energy: -591.111 where: short stacking energy: -254.605 Base-Backbone interact. energy: 0.433 local terms energy: -249.827112 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -55.126 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -66.322 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: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -819.210991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.210991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.210991 (E_RNA) where: Base-Base interactions energy: -553.050 where: short stacking energy: -250.297 Base-Backbone interact. energy: -0.828 local terms energy: -265.333499 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -73.170 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: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -814.951206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.951206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.951206 (E_RNA) where: Base-Base interactions energy: -556.501 where: short stacking energy: -218.625 Base-Backbone interact. energy: -0.650 local terms energy: -257.799891 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -71.082 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: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -740.918562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.918562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.918562 (E_RNA) where: Base-Base interactions energy: -493.810 where: short stacking energy: -211.662 Base-Backbone interact. energy: -0.844 local terms energy: -246.264515 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -40.627 tors. eta vs tors. theta energy: -58.096 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: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -662.483211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.483211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.483211 (E_RNA) where: Base-Base interactions energy: -448.200 where: short stacking energy: -198.601 Base-Backbone interact. energy: -1.574 local terms energy: -212.709529 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -54.709 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: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -606.564315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.564315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.564315 (E_RNA) where: Base-Base interactions energy: -404.480 where: short stacking energy: -184.212 Base-Backbone interact. energy: -0.594 local terms energy: -201.490063 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -42.098 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: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -571.711184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.711184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.711184 (E_RNA) where: Base-Base interactions energy: -389.853 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.386 local terms energy: -181.472043 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -30.358 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: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -429.888576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.888576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.888576 (E_RNA) where: Base-Base interactions energy: -268.315 where: short stacking energy: -121.029 Base-Backbone interact. energy: -1.524 local terms energy: -160.050077 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -9.382 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: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -360.704202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.704202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.704202 (E_RNA) where: Base-Base interactions energy: -210.277 where: short stacking energy: -111.603 Base-Backbone interact. energy: -0.413 local terms energy: -150.014082 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -6.796 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: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -824.783345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.783345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.783345 (E_RNA) where: Base-Base interactions energy: -567.488 where: short stacking energy: -248.796 Base-Backbone interact. energy: 1.452 local terms energy: -258.747262 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -52.846 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -72.395 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: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -862.395554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.395554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.395554 (E_RNA) where: Base-Base interactions energy: -603.892 where: short stacking energy: -251.652 Base-Backbone interact. energy: -0.088 local terms energy: -258.415568 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -75.579 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: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -841.524607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.524607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.524607 (E_RNA) where: Base-Base interactions energy: -585.999 where: short stacking energy: -241.555 Base-Backbone interact. energy: -0.673 local terms energy: -254.852709 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -71.255 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: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -804.502039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.502039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.502039 (E_RNA) where: Base-Base interactions energy: -550.756 where: short stacking energy: -242.889 Base-Backbone interact. energy: -2.637 local terms energy: -251.109656 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -70.275 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: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -723.669942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.669942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.669942 (E_RNA) where: Base-Base interactions energy: -485.457 where: short stacking energy: -212.022 Base-Backbone interact. energy: -0.941 local terms energy: -237.271948 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -63.450 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: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -697.850020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.850020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.850020 (E_RNA) where: Base-Base interactions energy: -490.936 where: short stacking energy: -210.853 Base-Backbone interact. energy: -1.086 local terms energy: -205.827967 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -56.904 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: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -570.545761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.545761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.545761 (E_RNA) where: Base-Base interactions energy: -403.932 where: short stacking energy: -183.742 Base-Backbone interact. energy: -1.091 local terms energy: -165.522544 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -26.654 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: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -541.113322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.113322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.113322 (E_RNA) where: Base-Base interactions energy: -359.044 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.184 local terms energy: -181.885316 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -35.801 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: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -462.640620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.640620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.640620 (E_RNA) where: Base-Base interactions energy: -285.181 where: short stacking energy: -118.659 Base-Backbone interact. energy: -2.653 local terms energy: -174.806742 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -30.798 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: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -345.420617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.420617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.420617 (E_RNA) where: Base-Base interactions energy: -180.719 where: short stacking energy: -95.000 Base-Backbone interact. energy: -0.975 local terms energy: -163.726006 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -11.289 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: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -836.550126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.550126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.550126 (E_RNA) where: Base-Base interactions energy: -585.591 where: short stacking energy: -257.571 Base-Backbone interact. energy: 3.112 local terms energy: -254.070784 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -73.394 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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -855.044852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.044852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.044852 (E_RNA) where: Base-Base interactions energy: -595.391 where: short stacking energy: -247.917 Base-Backbone interact. energy: 1.434 local terms energy: -261.088225 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -53.031 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -71.615 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: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -820.570407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.570407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.570407 (E_RNA) where: Base-Base interactions energy: -574.537 where: short stacking energy: -227.005 Base-Backbone interact. energy: -1.659 local terms energy: -244.373659 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -55.086 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -63.116 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: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -790.609228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.609228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.609228 (E_RNA) where: Base-Base interactions energy: -541.188 where: short stacking energy: -237.930 Base-Backbone interact. energy: -1.111 local terms energy: -248.311098 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -53.611 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -68.680 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: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -708.092916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.092916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.092916 (E_RNA) where: Base-Base interactions energy: -484.677 where: short stacking energy: -223.706 Base-Backbone interact. energy: -1.617 local terms energy: -221.799146 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -62.705 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: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -671.244412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.244412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.244412 (E_RNA) where: Base-Base interactions energy: -462.617 where: short stacking energy: -193.159 Base-Backbone interact. energy: -0.323 local terms energy: -208.303933 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -52.553 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: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -601.670783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.670783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.670783 (E_RNA) where: Base-Base interactions energy: -405.888 where: short stacking energy: -180.560 Base-Backbone interact. energy: -1.018 local terms energy: -194.764954 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -42.423 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: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -530.105641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.105641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.105641 (E_RNA) where: Base-Base interactions energy: -358.412 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.424 local terms energy: -171.269443 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -31.821 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: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -468.421562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.421562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.421562 (E_RNA) where: Base-Base interactions energy: -293.719 where: short stacking energy: -118.764 Base-Backbone interact. energy: -1.928 local terms energy: -172.775349 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -22.572 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: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -362.159427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.159427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.159427 (E_RNA) where: Base-Base interactions energy: -214.460 where: short stacking energy: -124.721 Base-Backbone interact. energy: -0.761 local terms energy: -146.937847 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -26.223 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: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -864.596405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.596405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.596405 (E_RNA) where: Base-Base interactions energy: -619.440 where: short stacking energy: -250.502 Base-Backbone interact. energy: -0.156 local terms energy: -245.000316 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -72.599 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: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -826.220921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.220921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.220921 (E_RNA) where: Base-Base interactions energy: -574.538 where: short stacking energy: -238.148 Base-Backbone interact. energy: -0.129 local terms energy: -251.553869 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -69.201 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: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -845.612594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.612594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.612594 (E_RNA) where: Base-Base interactions energy: -589.312 where: short stacking energy: -243.561 Base-Backbone interact. energy: -0.996 local terms energy: -255.304374 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -72.671 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: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -769.881693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.881693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.881693 (E_RNA) where: Base-Base interactions energy: -534.640 where: short stacking energy: -238.193 Base-Backbone interact. energy: 1.657 local terms energy: -236.898093 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -64.723 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: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -720.086663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.086663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.086663 (E_RNA) where: Base-Base interactions energy: -493.505 where: short stacking energy: -228.992 Base-Backbone interact. energy: -2.261 local terms energy: -224.319960 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -62.015 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: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -715.439557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.439557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.439557 (E_RNA) where: Base-Base interactions energy: -487.521 where: short stacking energy: -189.620 Base-Backbone interact. energy: -0.861 local terms energy: -227.057648 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -59.214 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: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -599.964442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.964442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.964442 (E_RNA) where: Base-Base interactions energy: -399.328 where: short stacking energy: -175.181 Base-Backbone interact. energy: -0.879 local terms energy: -199.757922 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -40.097 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: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -560.973452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.973452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.973452 (E_RNA) where: Base-Base interactions energy: -362.016 where: short stacking energy: -166.973 Base-Backbone interact. energy: -1.905 local terms energy: -197.052493 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -31.775 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: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -471.032547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.032547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.032547 (E_RNA) where: Base-Base interactions energy: -301.752 where: short stacking energy: -128.227 Base-Backbone interact. energy: -1.240 local terms energy: -168.040966 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -20.890 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: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -343.736005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.736005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.736005 (E_RNA) where: Base-Base interactions energy: -185.644 where: short stacking energy: -90.663 Base-Backbone interact. energy: -1.728 local terms energy: -156.364732 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -9.294 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: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -861.045240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.045240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.045240 (E_RNA) where: Base-Base interactions energy: -594.604 where: short stacking energy: -255.743 Base-Backbone interact. energy: -0.863 local terms energy: -265.578167 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -77.959 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -858.912680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.912680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.912680 (E_RNA) where: Base-Base interactions energy: -611.110 where: short stacking energy: -262.099 Base-Backbone interact. energy: 2.113 local terms energy: -249.916416 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -68.184 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: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -801.953010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.953010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.953010 (E_RNA) where: Base-Base interactions energy: -572.272 where: short stacking energy: -239.920 Base-Backbone interact. energy: 1.507 local terms energy: -231.187778 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -75.420 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: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -772.028199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.028199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.028199 (E_RNA) where: Base-Base interactions energy: -532.899 where: short stacking energy: -225.464 Base-Backbone interact. energy: -0.972 local terms energy: -238.156951 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -60.537 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: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -711.792597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.792597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.792597 (E_RNA) where: Base-Base interactions energy: -488.044 where: short stacking energy: -216.248 Base-Backbone interact. energy: -2.081 local terms energy: -221.667869 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -55.495 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: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -688.944113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.944113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.944113 (E_RNA) where: Base-Base interactions energy: -470.500 where: short stacking energy: -194.203 Base-Backbone interact. energy: -0.208 local terms energy: -218.236538 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -54.203 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: 435 Temperature: 1.200000 Total energy: -576.193647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.193647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.193647 (E_RNA) where: Base-Base interactions energy: -385.170 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.415 local terms energy: -190.607735 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -36.357 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: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -578.970250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.970250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.970250 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -177.197 Base-Backbone interact. energy: 1.932 local terms energy: -185.764542 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -36.459 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: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -422.931115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.931115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.931115 (E_RNA) where: Base-Base interactions energy: -268.109 where: short stacking energy: -131.772 Base-Backbone interact. energy: -0.327 local terms energy: -154.494970 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -23.175 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: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -357.166687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.166687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.166687 (E_RNA) where: Base-Base interactions energy: -219.574 where: short stacking energy: -108.350 Base-Backbone interact. energy: -0.721 local terms energy: -136.872095 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -8.794 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: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -870.659358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.659358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.659358 (E_RNA) where: Base-Base interactions energy: -596.570 where: short stacking energy: -251.179 Base-Backbone interact. energy: -0.012 local terms energy: -274.077826 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -75.775 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: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -845.370360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.370360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.370360 (E_RNA) where: Base-Base interactions energy: -586.475 where: short stacking energy: -236.901 Base-Backbone interact. energy: -0.188 local terms energy: -258.707659 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -38.086 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: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -790.764593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.764593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.764593 (E_RNA) where: Base-Base interactions energy: -552.866 where: short stacking energy: -242.749 Base-Backbone interact. energy: -2.856 local terms energy: -235.042708 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -68.258 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: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -800.180236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.180236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.180236 (E_RNA) where: Base-Base interactions energy: -546.510 where: short stacking energy: -232.782 Base-Backbone interact. energy: -0.931 local terms energy: -252.739462 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -64.702 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: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -736.404136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.404136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.404136 (E_RNA) where: Base-Base interactions energy: -518.664 where: short stacking energy: -220.583 Base-Backbone interact. energy: -3.107 local terms energy: -214.632790 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -59.144 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: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -712.891906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.891906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.891906 (E_RNA) where: Base-Base interactions energy: -476.379 where: short stacking energy: -238.802 Base-Backbone interact. energy: -0.938 local terms energy: -235.575174 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -69.410 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: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -587.020564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.020564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.020564 (E_RNA) where: Base-Base interactions energy: -400.718 where: short stacking energy: -182.743 Base-Backbone interact. energy: -0.781 local terms energy: -185.521372 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -40.231 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: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -534.989933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.989933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.989933 (E_RNA) where: Base-Base interactions energy: -348.856 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.829 local terms energy: -185.305163 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -39.901 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: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -410.584401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.584401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.584401 (E_RNA) where: Base-Base interactions energy: -256.408 where: short stacking energy: -124.885 Base-Backbone interact. energy: -0.860 local terms energy: -153.316984 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -17.812 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: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -353.752832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.752832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.752832 (E_RNA) where: Base-Base interactions energy: -189.861 where: short stacking energy: -88.528 Base-Backbone interact. energy: -1.065 local terms energy: -162.826489 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -10.435 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: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -873.899192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.899192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.899192 (E_RNA) where: Base-Base interactions energy: -605.125 where: short stacking energy: -244.487 Base-Backbone interact. energy: -0.978 local terms energy: -267.796115 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -74.383 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: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -865.129304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.129304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.129304 (E_RNA) where: Base-Base interactions energy: -614.472 where: short stacking energy: -241.646 Base-Backbone interact. energy: -0.036 local terms energy: -250.621717 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -34.416 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: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -769.671147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.671147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.671147 (E_RNA) where: Base-Base interactions energy: -522.648 where: short stacking energy: -228.466 Base-Backbone interact. energy: -0.657 local terms energy: -246.365863 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -56.799 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: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -809.107008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.107008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.107008 (E_RNA) where: Base-Base interactions energy: -569.466 where: short stacking energy: -242.463 Base-Backbone interact. energy: 0.489 local terms energy: -240.129840 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -69.230 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: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -771.395813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.395813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.395813 (E_RNA) where: Base-Base interactions energy: -521.709 where: short stacking energy: -227.502 Base-Backbone interact. energy: -1.866 local terms energy: -247.821455 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -71.384 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: 437 Temperature: 1.150000 Total energy: -742.419503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.419503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.419503 (E_RNA) where: Base-Base interactions energy: -508.611 where: short stacking energy: -240.223 Base-Backbone interact. energy: -0.115 local terms energy: -233.694199 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -72.881 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: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -567.900897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.900897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.900897 (E_RNA) where: Base-Base interactions energy: -366.548 where: short stacking energy: -155.224 Base-Backbone interact. energy: -1.151 local terms energy: -200.202305 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -35.789 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: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -531.143527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.143527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.143527 (E_RNA) where: Base-Base interactions energy: -350.993 where: short stacking energy: -144.143 Base-Backbone interact. energy: 2.213 local terms energy: -182.363526 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -26.851 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: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -436.230979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.230979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.230979 (E_RNA) where: Base-Base interactions energy: -264.714 where: short stacking energy: -145.989 Base-Backbone interact. energy: -0.919 local terms energy: -170.597693 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -27.098 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: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -377.469140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.469140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.469140 (E_RNA) where: Base-Base interactions energy: -222.602 where: short stacking energy: -105.508 Base-Backbone interact. energy: 2.470 local terms energy: -157.337201 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -9.122 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: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -895.718649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.718649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.718649 (E_RNA) where: Base-Base interactions energy: -613.903 where: short stacking energy: -257.554 Base-Backbone interact. energy: -1.358 local terms energy: -280.457337 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -43.063 tors. eta vs tors. theta energy: -78.359 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: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -850.654495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.654495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.654495 (E_RNA) where: Base-Base interactions energy: -595.131 where: short stacking energy: -243.611 Base-Backbone interact. energy: -1.295 local terms energy: -254.227926 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -69.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -794.666518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.666518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.666518 (E_RNA) where: Base-Base interactions energy: -550.870 where: short stacking energy: -225.741 Base-Backbone interact. energy: 2.995 local terms energy: -246.791103 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -61.083 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: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -761.536799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.536799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.536799 (E_RNA) where: Base-Base interactions energy: -522.006 where: short stacking energy: -235.483 Base-Backbone interact. energy: 0.093 local terms energy: -239.623625 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -60.834 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: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -770.536238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.536238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.536238 (E_RNA) where: Base-Base interactions energy: -543.853 where: short stacking energy: -230.125 Base-Backbone interact. energy: -1.951 local terms energy: -224.731912 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -60.679 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: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -713.745799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.745799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.745799 (E_RNA) where: Base-Base interactions energy: -486.684 where: short stacking energy: -208.831 Base-Backbone interact. energy: -1.488 local terms energy: -225.574477 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -54.937 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: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -597.357236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.357236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.357236 (E_RNA) where: Base-Base interactions energy: -391.516 where: short stacking energy: -177.771 Base-Backbone interact. energy: -0.532 local terms energy: -205.308752 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -41.030 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: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -567.250341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.250341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.250341 (E_RNA) where: Base-Base interactions energy: -383.021 where: short stacking energy: -165.617 Base-Backbone interact. energy: -1.030 local terms energy: -183.200028 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -27.617 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: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -415.611069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.611069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.611069 (E_RNA) where: Base-Base interactions energy: -261.566 where: short stacking energy: -118.740 Base-Backbone interact. energy: 1.279 local terms energy: -155.324407 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -25.821 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: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -323.196179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.196179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.196179 (E_RNA) where: Base-Base interactions energy: -174.860 where: short stacking energy: -83.126 Base-Backbone interact. energy: 1.352 local terms energy: -149.688827 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: 2.495 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: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -872.455947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.455947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.455947 (E_RNA) where: Base-Base interactions energy: -618.929 where: short stacking energy: -269.338 Base-Backbone interact. energy: -2.115 local terms energy: -251.411556 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -79.689 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: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -835.129601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.129601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.129601 (E_RNA) where: Base-Base interactions energy: -587.169 where: short stacking energy: -243.126 Base-Backbone interact. energy: -1.746 local terms energy: -246.214368 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -69.722 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: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -802.036014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.036014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.036014 (E_RNA) where: Base-Base interactions energy: -543.802 where: short stacking energy: -226.356 Base-Backbone interact. energy: 3.709 local terms energy: -261.942552 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -73.901 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: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -765.643471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.643471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.643471 (E_RNA) where: Base-Base interactions energy: -526.479 where: short stacking energy: -234.971 Base-Backbone interact. energy: 0.135 local terms energy: -239.299165 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -67.459 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: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -772.467399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.467399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.467399 (E_RNA) where: Base-Base interactions energy: -515.031 where: short stacking energy: -221.686 Base-Backbone interact. energy: -1.217 local terms energy: -256.219304 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -69.389 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: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -669.401433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.401433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.401433 (E_RNA) where: Base-Base interactions energy: -447.395 where: short stacking energy: -200.125 Base-Backbone interact. energy: -1.083 local terms energy: -220.923125 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -57.696 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: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -601.771046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.771046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.771046 (E_RNA) where: Base-Base interactions energy: -396.989 where: short stacking energy: -175.463 Base-Backbone interact. energy: -0.934 local terms energy: -203.848102 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -38.624 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: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -549.728304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.728304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.728304 (E_RNA) where: Base-Base interactions energy: -351.040 where: short stacking energy: -147.951 Base-Backbone interact. energy: -0.955 local terms energy: -197.733230 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -35.480 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: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -424.461683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.461683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.461683 (E_RNA) where: Base-Base interactions energy: -256.807 where: short stacking energy: -119.382 Base-Backbone interact. energy: -0.700 local terms energy: -166.955356 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -17.818 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: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -355.099587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.099587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.099587 (E_RNA) where: Base-Base interactions energy: -198.545 where: short stacking energy: -96.693 Base-Backbone interact. energy: 0.603 local terms energy: -157.157534 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -12.384 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: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -872.078345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.078345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.078345 (E_RNA) where: Base-Base interactions energy: -625.766 where: short stacking energy: -245.997 Base-Backbone interact. energy: -2.500 local terms energy: -243.812897 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -74.548 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: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -842.251655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.251655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.251655 (E_RNA) where: Base-Base interactions energy: -588.534 where: short stacking energy: -241.401 Base-Backbone interact. energy: 5.482 local terms energy: -259.199395 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -69.444 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: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -808.169831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.169831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.169831 (E_RNA) where: Base-Base interactions energy: -556.940 where: short stacking energy: -259.665 Base-Backbone interact. energy: -1.770 local terms energy: -249.459116 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -53.909 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -70.138 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: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -788.287108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.287108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.287108 (E_RNA) where: Base-Base interactions energy: -541.079 where: short stacking energy: -245.087 Base-Backbone interact. energy: -2.254 local terms energy: -244.953228 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -68.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -764.420395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.420395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.420395 (E_RNA) where: Base-Base interactions energy: -518.573 where: short stacking energy: -231.907 Base-Backbone interact. energy: -0.977 local terms energy: -244.870306 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -73.743 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: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -687.358790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.358790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.358790 (E_RNA) where: Base-Base interactions energy: -481.467 where: short stacking energy: -209.792 Base-Backbone interact. energy: -1.004 local terms energy: -204.888674 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -45.071 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: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -596.228754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.228754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.228754 (E_RNA) where: Base-Base interactions energy: -400.180 where: short stacking energy: -167.641 Base-Backbone interact. energy: 1.966 local terms energy: -198.015163 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -35.875 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: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -537.014295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.014295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.014295 (E_RNA) where: Base-Base interactions energy: -366.165 where: short stacking energy: -152.314 Base-Backbone interact. energy: -1.310 local terms energy: -169.539864 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -28.539 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: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -391.244953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.244953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.244953 (E_RNA) where: Base-Base interactions energy: -225.067 where: short stacking energy: -106.500 Base-Backbone interact. energy: -1.655 local terms energy: -164.522982 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -10.304 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: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -416.026782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.026782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.026782 (E_RNA) where: Base-Base interactions energy: -252.424 where: short stacking energy: -124.551 Base-Backbone interact. energy: -0.661 local terms energy: -162.942050 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -21.861 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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -884.552949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.552949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.552949 (E_RNA) where: Base-Base interactions energy: -615.021 where: short stacking energy: -256.196 Base-Backbone interact. energy: -1.972 local terms energy: -267.559969 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -76.898 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: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -830.107038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.107038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.107038 (E_RNA) where: Base-Base interactions energy: -573.486 where: short stacking energy: -236.647 Base-Backbone interact. energy: -0.322 local terms energy: -256.298657 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -60.731 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -67.261 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: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -810.803646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.803646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.803646 (E_RNA) where: Base-Base interactions energy: -555.367 where: short stacking energy: -239.583 Base-Backbone interact. energy: -0.837 local terms energy: -254.599395 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -69.917 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: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -781.563627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.563627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.563627 (E_RNA) where: Base-Base interactions energy: -544.760 where: short stacking energy: -240.867 Base-Backbone interact. energy: 1.031 local terms energy: -237.833779 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -71.697 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: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -717.034463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.034463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.034463 (E_RNA) where: Base-Base interactions energy: -495.301 where: short stacking energy: -214.536 Base-Backbone interact. energy: -1.106 local terms energy: -220.627205 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -55.052 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: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -651.080296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.080296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.080296 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -187.065 Base-Backbone interact. energy: -0.853 local terms energy: -210.329777 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -45.481 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: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -548.463758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.463758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.463758 (E_RNA) where: Base-Base interactions energy: -363.923 where: short stacking energy: -162.251 Base-Backbone interact. energy: -1.070 local terms energy: -183.470368 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -32.974 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: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -546.304948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.304948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.304948 (E_RNA) where: Base-Base interactions energy: -363.502 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.712 local terms energy: -182.091017 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -35.767 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: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -472.772741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.772741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.772741 (E_RNA) where: Base-Base interactions energy: -274.081 where: short stacking energy: -138.686 Base-Backbone interact. energy: -0.816 local terms energy: -197.875620 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -27.111 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: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -387.590640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.590640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.590640 (E_RNA) where: Base-Base interactions energy: -238.676 where: short stacking energy: -93.916 Base-Backbone interact. energy: -1.326 local terms energy: -147.588464 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -9.851 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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -884.566003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.566003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.566003 (E_RNA) where: Base-Base interactions energy: -618.742 where: short stacking energy: -255.289 Base-Backbone interact. energy: -1.346 local terms energy: -264.477459 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -57.238 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -71.754 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: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -842.691080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.691080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.691080 (E_RNA) where: Base-Base interactions energy: -594.766 where: short stacking energy: -257.080 Base-Backbone interact. energy: 0.223 local terms energy: -248.148826 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -71.979 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: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -817.986727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.986727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.986727 (E_RNA) where: Base-Base interactions energy: -566.662 where: short stacking energy: -251.047 Base-Backbone interact. energy: -1.494 local terms energy: -249.831168 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -70.287 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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -780.620904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.620904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.620904 (E_RNA) where: Base-Base interactions energy: -540.338 where: short stacking energy: -226.457 Base-Backbone interact. energy: 1.735 local terms energy: -242.018477 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -58.981 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: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -669.015785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.015785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.015785 (E_RNA) where: Base-Base interactions energy: -449.331 where: short stacking energy: -197.417 Base-Backbone interact. energy: -1.621 local terms energy: -218.063743 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -705.541027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.541027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.541027 (E_RNA) where: Base-Base interactions energy: -494.588 where: short stacking energy: -214.687 Base-Backbone interact. energy: 0.251 local terms energy: -211.204353 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -56.668 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: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -560.394989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.394989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.394989 (E_RNA) where: Base-Base interactions energy: -387.933 where: short stacking energy: -172.967 Base-Backbone interact. energy: -0.741 local terms energy: -171.720838 where: bonds (distance) C4'-P energy: -36.671 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -32.787 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -562.312224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.312224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.312224 (E_RNA) where: Base-Base interactions energy: -364.854 where: short stacking energy: -165.082 Base-Backbone interact. energy: -0.786 local terms energy: -196.671565 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -47.542 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: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -473.996689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.996689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.996689 (E_RNA) where: Base-Base interactions energy: -308.356 where: short stacking energy: -158.587 Base-Backbone interact. energy: -1.627 local terms energy: -164.013095 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -30.765 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: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -415.953097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.953097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.953097 (E_RNA) where: Base-Base interactions energy: -258.990 where: short stacking energy: -117.277 Base-Backbone interact. energy: -2.112 local terms energy: -154.851331 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -21.988 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: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -905.277828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.277828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.277828 (E_RNA) where: Base-Base interactions energy: -629.135 where: short stacking energy: -272.853 Base-Backbone interact. energy: -0.520 local terms energy: -275.623014 where: bonds (distance) C4'-P energy: -46.135 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -81.954 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: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -856.745370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.745370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.745370 (E_RNA) where: Base-Base interactions energy: -598.326 where: short stacking energy: -240.325 Base-Backbone interact. energy: -1.564 local terms energy: -256.855185 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -30.960 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: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -814.736356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.736356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.736356 (E_RNA) where: Base-Base interactions energy: -562.713 where: short stacking energy: -260.750 Base-Backbone interact. energy: -0.395 local terms energy: -251.628419 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -55.116 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -72.548 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: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -703.780216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.780216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.780216 (E_RNA) where: Base-Base interactions energy: -488.335 where: short stacking energy: -216.738 Base-Backbone interact. energy: -2.273 local terms energy: -213.172426 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -53.021 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: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -779.672513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.672513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.672513 (E_RNA) where: Base-Base interactions energy: -552.263 where: short stacking energy: -226.734 Base-Backbone interact. energy: 1.034 local terms energy: -228.443541 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -67.070 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: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -720.806810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.806810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.806810 (E_RNA) where: Base-Base interactions energy: -507.894 where: short stacking energy: -198.121 Base-Backbone interact. energy: 1.070 local terms energy: -213.982544 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -56.773 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: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -584.955890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.955890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.955890 (E_RNA) where: Base-Base interactions energy: -392.985 where: short stacking energy: -169.839 Base-Backbone interact. energy: -1.205 local terms energy: -190.765577 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -40.341 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: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -569.842529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.842529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.842529 (E_RNA) where: Base-Base interactions energy: -381.576 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.139 local terms energy: -188.126813 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -26.099 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: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -447.470556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.470556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.470556 (E_RNA) where: Base-Base interactions energy: -268.298 where: short stacking energy: -138.056 Base-Backbone interact. energy: -0.749 local terms energy: -178.423690 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -20.744 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: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -452.420290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.420290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.420290 (E_RNA) where: Base-Base interactions energy: -280.342 where: short stacking energy: -133.893 Base-Backbone interact. energy: -1.643 local terms energy: -170.435693 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -18.916 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: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -882.141203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.141203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.141203 (E_RNA) where: Base-Base interactions energy: -611.965 where: short stacking energy: -261.047 Base-Backbone interact. energy: -0.474 local terms energy: -269.702667 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -73.491 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: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -860.527123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.527123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.527123 (E_RNA) where: Base-Base interactions energy: -616.941 where: short stacking energy: -272.235 Base-Backbone interact. energy: -3.375 local terms energy: -240.210717 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -70.591 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: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -807.762442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.762442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.762442 (E_RNA) where: Base-Base interactions energy: -556.164 where: short stacking energy: -242.705 Base-Backbone interact. energy: -0.297 local terms energy: -251.302192 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -73.148 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: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -712.418838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.418838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.418838 (E_RNA) where: Base-Base interactions energy: -489.693 where: short stacking energy: -214.948 Base-Backbone interact. energy: 3.308 local terms energy: -226.033647 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -59.962 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: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -730.019278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.019278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.019278 (E_RNA) where: Base-Base interactions energy: -490.857 where: short stacking energy: -213.159 Base-Backbone interact. energy: 0.043 local terms energy: -239.205347 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -51.457 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -64.689 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: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -717.642449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.642449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.642449 (E_RNA) where: Base-Base interactions energy: -500.037 where: short stacking energy: -185.443 Base-Backbone interact. energy: -1.291 local terms energy: -216.313980 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -49.784 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: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -570.831129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.831129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.831129 (E_RNA) where: Base-Base interactions energy: -373.330 where: short stacking energy: -163.265 Base-Backbone interact. energy: 1.287 local terms energy: -198.787835 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -41.182 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: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -551.061901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.061901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.061901 (E_RNA) where: Base-Base interactions energy: -367.288 where: short stacking energy: -158.702 Base-Backbone interact. energy: -1.509 local terms energy: -182.264608 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -34.444 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: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -427.746830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.746830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.746830 (E_RNA) where: Base-Base interactions energy: -273.975 where: short stacking energy: -119.999 Base-Backbone interact. energy: -0.603 local terms energy: -153.168598 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -16.588 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: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -424.916368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.916368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.916368 (E_RNA) where: Base-Base interactions energy: -238.978 where: short stacking energy: -112.916 Base-Backbone interact. energy: -0.562 local terms energy: -185.376424 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -21.637 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: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -863.865121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.865121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.865121 (E_RNA) where: Base-Base interactions energy: -606.188 where: short stacking energy: -252.379 Base-Backbone interact. energy: -1.010 local terms energy: -256.667140 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -65.574 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: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -850.948987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.948987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.948987 (E_RNA) where: Base-Base interactions energy: -580.974 where: short stacking energy: -246.731 Base-Backbone interact. energy: -0.060 local terms energy: -269.915876 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -40.342 tors. eta vs tors. theta energy: -78.420 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: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -839.271807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.271807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.271807 (E_RNA) where: Base-Base interactions energy: -592.890 where: short stacking energy: -249.992 Base-Backbone interact. energy: -0.673 local terms energy: -245.708796 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -70.241 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: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -727.723674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.723674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.723674 (E_RNA) where: Base-Base interactions energy: -494.876 where: short stacking energy: -208.327 Base-Backbone interact. energy: -0.965 local terms energy: -231.882950 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -61.458 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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -712.135015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.135015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.135015 (E_RNA) where: Base-Base interactions energy: -483.089 where: short stacking energy: -208.848 Base-Backbone interact. energy: 0.490 local terms energy: -229.536082 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -54.364 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: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -708.981359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.981359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.981359 (E_RNA) where: Base-Base interactions energy: -474.338 where: short stacking energy: -203.919 Base-Backbone interact. energy: -1.943 local terms energy: -232.700587 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -50.098 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: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -597.430167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.430167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.430167 (E_RNA) where: Base-Base interactions energy: -403.862 where: short stacking energy: -171.509 Base-Backbone interact. energy: -1.120 local terms energy: -192.447845 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -31.544 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: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -590.771248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.771248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.771248 (E_RNA) where: Base-Base interactions energy: -395.085 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.543 local terms energy: -195.142796 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -47.860 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -39.446 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: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -437.359636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.359636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.359636 (E_RNA) where: Base-Base interactions energy: -271.448 where: short stacking energy: -138.838 Base-Backbone interact. energy: -0.415 local terms energy: -165.497150 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -25.966 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: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -422.350554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.350554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.350554 (E_RNA) where: Base-Base interactions energy: -244.530 where: short stacking energy: -123.849 Base-Backbone interact. energy: 0.489 local terms energy: -178.310229 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -25.311 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: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -865.030932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.030932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.030932 (E_RNA) where: Base-Base interactions energy: -608.508 where: short stacking energy: -261.396 Base-Backbone interact. energy: -0.612 local terms energy: -255.910831 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -73.850 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: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -873.494571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.494571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.494571 (E_RNA) where: Base-Base interactions energy: -610.421 where: short stacking energy: -260.093 Base-Backbone interact. energy: -1.152 local terms energy: -261.922094 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -57.976 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -79.041 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: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -813.947108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.947108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.947108 (E_RNA) where: Base-Base interactions energy: -552.657 where: short stacking energy: -246.469 Base-Backbone interact. energy: -0.736 local terms energy: -260.554411 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -75.313 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: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -753.178208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.178208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.178208 (E_RNA) where: Base-Base interactions energy: -530.287 where: short stacking energy: -238.055 Base-Backbone interact. energy: 0.428 local terms energy: -223.319433 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -26.058 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: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -718.469481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.469481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.469481 (E_RNA) where: Base-Base interactions energy: -497.016 where: short stacking energy: -206.509 Base-Backbone interact. energy: -1.057 local terms energy: -220.396252 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -58.219 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: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -692.643068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.643068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.643068 (E_RNA) where: Base-Base interactions energy: -461.913 where: short stacking energy: -196.763 Base-Backbone interact. energy: -1.039 local terms energy: -229.691031 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -52.305 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: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -561.534541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.534541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.534541 (E_RNA) where: Base-Base interactions energy: -374.126 where: short stacking energy: -167.958 Base-Backbone interact. energy: -1.002 local terms energy: -186.405967 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -38.481 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -34.269 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: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -577.744249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.744249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.744249 (E_RNA) where: Base-Base interactions energy: -374.678 where: short stacking energy: -168.592 Base-Backbone interact. energy: 0.326 local terms energy: -203.391338 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -45.060 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: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -429.644105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.644105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.644105 (E_RNA) where: Base-Base interactions energy: -253.810 where: short stacking energy: -106.070 Base-Backbone interact. energy: -0.494 local terms energy: -175.340339 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -23.711 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: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -452.224013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.224013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.224013 (E_RNA) where: Base-Base interactions energy: -288.588 where: short stacking energy: -119.351 Base-Backbone interact. energy: -0.515 local terms energy: -163.120424 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -23.925 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: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -875.368135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.368135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.368135 (E_RNA) where: Base-Base interactions energy: -603.707 where: short stacking energy: -252.913 Base-Backbone interact. energy: -1.322 local terms energy: -270.338663 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -73.525 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: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -873.897814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.897814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.897814 (E_RNA) where: Base-Base interactions energy: -610.143 where: short stacking energy: -258.266 Base-Backbone interact. energy: 0.208 local terms energy: -263.963374 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -76.151 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: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -830.764174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.764174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.764174 (E_RNA) where: Base-Base interactions energy: -572.784 where: short stacking energy: -263.292 Base-Backbone interact. energy: -1.972 local terms energy: -256.008526 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -76.917 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: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -782.735036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.735036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.735036 (E_RNA) where: Base-Base interactions energy: -543.812 where: short stacking energy: -220.039 Base-Backbone interact. energy: -2.012 local terms energy: -236.911363 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -59.883 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: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -709.360159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.360159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.360159 (E_RNA) where: Base-Base interactions energy: -489.328 where: short stacking energy: -209.509 Base-Backbone interact. energy: 0.890 local terms energy: -220.922665 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -57.603 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: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -699.179337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.179337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.179337 (E_RNA) where: Base-Base interactions energy: -486.402 where: short stacking energy: -216.311 Base-Backbone interact. energy: 1.154 local terms energy: -213.931206 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -50.877 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: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -600.935166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.935166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.935166 (E_RNA) where: Base-Base interactions energy: -410.926 where: short stacking energy: -167.434 Base-Backbone interact. energy: 0.087 local terms energy: -190.095640 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -28.226 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: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -595.384223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.384223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.384223 (E_RNA) where: Base-Base interactions energy: -404.110 where: short stacking energy: -185.872 Base-Backbone interact. energy: -1.423 local terms energy: -189.852028 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -42.979 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: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -460.559902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.559902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.559902 (E_RNA) where: Base-Base interactions energy: -285.813 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.455 local terms energy: -174.292102 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -27.126 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: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -443.361073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.361073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.361073 (E_RNA) where: Base-Base interactions energy: -280.392 where: short stacking energy: -116.673 Base-Backbone interact. energy: 0.754 local terms energy: -163.722596 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -29.909 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: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -867.318164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.318164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.318164 (E_RNA) where: Base-Base interactions energy: -603.756 where: short stacking energy: -242.599 Base-Backbone interact. energy: -1.856 local terms energy: -261.706040 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -74.172 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: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -873.326439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.326439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.326439 (E_RNA) where: Base-Base interactions energy: -612.270 where: short stacking energy: -255.028 Base-Backbone interact. energy: -0.367 local terms energy: -260.689140 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -59.966 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -78.450 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: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -812.064986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.064986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.064986 (E_RNA) where: Base-Base interactions energy: -555.619 where: short stacking energy: -247.078 Base-Backbone interact. energy: 0.457 local terms energy: -256.903126 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -77.368 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: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -784.404658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.404658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.404658 (E_RNA) where: Base-Base interactions energy: -536.357 where: short stacking energy: -233.884 Base-Backbone interact. energy: -0.881 local terms energy: -247.166325 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -66.398 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: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -746.756079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.756079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.756079 (E_RNA) where: Base-Base interactions energy: -504.751 where: short stacking energy: -213.712 Base-Backbone interact. energy: -1.875 local terms energy: -240.129581 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -62.346 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: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -659.767391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.767391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.767391 (E_RNA) where: Base-Base interactions energy: -438.189 where: short stacking energy: -217.681 Base-Backbone interact. energy: -0.600 local terms energy: -220.979132 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -54.604 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: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -631.733936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.733936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.733936 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -183.469 Base-Backbone interact. energy: -0.914 local terms energy: -205.594626 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -48.090 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: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -560.235084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.235084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.235084 (E_RNA) where: Base-Base interactions energy: -371.243 where: short stacking energy: -163.962 Base-Backbone interact. energy: 0.429 local terms energy: -189.420992 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -40.971 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: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -457.533020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.533020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.533020 (E_RNA) where: Base-Base interactions energy: -284.932 where: short stacking energy: -150.288 Base-Backbone interact. energy: 0.911 local terms energy: -173.512017 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -30.226 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: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -430.253964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.253964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.253964 (E_RNA) where: Base-Base interactions energy: -278.328 where: short stacking energy: -118.461 Base-Backbone interact. energy: 0.486 local terms energy: -152.412106 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -11.871 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: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -871.106416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.106416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.106416 (E_RNA) where: Base-Base interactions energy: -617.068 where: short stacking energy: -253.397 Base-Backbone interact. energy: -0.745 local terms energy: -253.292706 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -53.246 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -66.889 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: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -849.453230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.453230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.453230 (E_RNA) where: Base-Base interactions energy: -587.017 where: short stacking energy: -246.937 Base-Backbone interact. energy: -1.446 local terms energy: -260.990299 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -69.823 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: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -860.140617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.140617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.140617 (E_RNA) where: Base-Base interactions energy: -606.540 where: short stacking energy: -257.219 Base-Backbone interact. energy: -0.459 local terms energy: -253.141233 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -76.239 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: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -762.937431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.937431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.937431 (E_RNA) where: Base-Base interactions energy: -525.607 where: short stacking energy: -231.429 Base-Backbone interact. energy: -0.235 local terms energy: -237.095675 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -57.808 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: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -748.705466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.705466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.705466 (E_RNA) where: Base-Base interactions energy: -511.021 where: short stacking energy: -210.385 Base-Backbone interact. energy: -2.318 local terms energy: -235.366521 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -65.793 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: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -657.700954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.700954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.700954 (E_RNA) where: Base-Base interactions energy: -439.360 where: short stacking energy: -188.841 Base-Backbone interact. energy: 0.217 local terms energy: -218.557674 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -46.590 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: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -627.572182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.572182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.572182 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -202.427 Base-Backbone interact. energy: 0.033 local terms energy: -206.498929 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -50.729 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: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -553.759494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.759494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.759494 (E_RNA) where: Base-Base interactions energy: -388.017 where: short stacking energy: -154.994 Base-Backbone interact. energy: -1.792 local terms energy: -163.950435 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -31.831 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: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -462.262836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.262836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.262836 (E_RNA) where: Base-Base interactions energy: -283.784 where: short stacking energy: -144.395 Base-Backbone interact. energy: 0.721 local terms energy: -179.199788 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -34.162 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: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -422.163732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.163732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.163732 (E_RNA) where: Base-Base interactions energy: -254.903 where: short stacking energy: -125.439 Base-Backbone interact. energy: -1.767 local terms energy: -165.493915 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -22.680 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: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -860.770724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.770724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.770724 (E_RNA) where: Base-Base interactions energy: -606.919 where: short stacking energy: -249.653 Base-Backbone interact. energy: -1.679 local terms energy: -252.172756 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -51.225 flat angles P-C4'-P energy: -37.058 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: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -847.572019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.572019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.572019 (E_RNA) where: Base-Base interactions energy: -584.648 where: short stacking energy: -249.897 Base-Backbone interact. energy: -1.460 local terms energy: -261.464275 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -36.536 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: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -843.722245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.722245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.722245 (E_RNA) where: Base-Base interactions energy: -582.463 where: short stacking energy: -255.864 Base-Backbone interact. energy: -0.578 local terms energy: -260.680759 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -75.252 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: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -758.402605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.402605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.402605 (E_RNA) where: Base-Base interactions energy: -515.761 where: short stacking energy: -219.062 Base-Backbone interact. energy: -1.053 local terms energy: -241.588673 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -57.335 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -62.615 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: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -736.128182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.128182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.128182 (E_RNA) where: Base-Base interactions energy: -498.287 where: short stacking energy: -214.156 Base-Backbone interact. energy: 0.277 local terms energy: -238.117870 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -67.097 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: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -623.792290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.792290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.792290 (E_RNA) where: Base-Base interactions energy: -408.600 where: short stacking energy: -179.776 Base-Backbone interact. energy: -1.118 local terms energy: -214.074104 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -38.363 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: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -605.927841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.927841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.927841 (E_RNA) where: Base-Base interactions energy: -396.756 where: short stacking energy: -182.073 Base-Backbone interact. energy: -1.974 local terms energy: -207.197463 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -45.173 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: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -573.292730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.292730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.292730 (E_RNA) where: Base-Base interactions energy: -379.794 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.068 local terms energy: -193.430513 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -32.004 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: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -452.218255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.218255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.218255 (E_RNA) where: Base-Base interactions energy: -291.459 where: short stacking energy: -134.295 Base-Backbone interact. energy: 1.122 local terms energy: -161.881356 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -24.587 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: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -430.787938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.787938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.787938 (E_RNA) where: Base-Base interactions energy: -284.600 where: short stacking energy: -125.076 Base-Backbone interact. energy: -0.502 local terms energy: -145.686222 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -19.066 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: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -854.099283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.099283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.099283 (E_RNA) where: Base-Base interactions energy: -621.617 where: short stacking energy: -239.197 Base-Backbone interact. energy: 6.594 local terms energy: -239.077189 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -48.849 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -63.383 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: 2, replica: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -859.023577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.023577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.023577 (E_RNA) where: Base-Base interactions energy: -598.518 where: short stacking energy: -247.280 Base-Backbone interact. energy: -0.822 local terms energy: -259.683533 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -41.466 tors. eta vs tors. theta energy: -74.824 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: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -833.469470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.469470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.469470 (E_RNA) where: Base-Base interactions energy: -579.135 where: short stacking energy: -254.209 Base-Backbone interact. energy: -1.230 local terms energy: -253.105196 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -75.189 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: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -777.004640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.004640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.004640 (E_RNA) where: Base-Base interactions energy: -542.208 where: short stacking energy: -230.268 Base-Backbone interact. energy: -1.254 local terms energy: -233.541942 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -66.639 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: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -712.516016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.516016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.516016 (E_RNA) where: Base-Base interactions energy: -476.038 where: short stacking energy: -204.993 Base-Backbone interact. energy: -0.544 local terms energy: -235.934323 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -59.986 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: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -648.627980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.627980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.627980 (E_RNA) where: Base-Base interactions energy: -426.307 where: short stacking energy: -207.358 Base-Backbone interact. energy: -0.181 local terms energy: -222.139790 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -54.102 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: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -574.275696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.275696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.275696 (E_RNA) where: Base-Base interactions energy: -371.667 where: short stacking energy: -156.550 Base-Backbone interact. energy: -1.968 local terms energy: -200.641080 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -38.901 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: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -541.167943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.167943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.167943 (E_RNA) where: Base-Base interactions energy: -364.294 where: short stacking energy: -163.457 Base-Backbone interact. energy: -1.542 local terms energy: -175.332138 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -34.043 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: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -429.189027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.189027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.189027 (E_RNA) where: Base-Base interactions energy: -254.929 where: short stacking energy: -132.040 Base-Backbone interact. energy: -0.650 local terms energy: -173.610663 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -28.331 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: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -408.221117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.221117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.221117 (E_RNA) where: Base-Base interactions energy: -236.369 where: short stacking energy: -106.291 Base-Backbone interact. energy: -0.065 local terms energy: -171.786670 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -10.608 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: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -880.705120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.705120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.705120 (E_RNA) where: Base-Base interactions energy: -607.125 where: short stacking energy: -256.697 Base-Backbone interact. energy: -2.489 local terms energy: -271.091145 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -78.462 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: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -840.537962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.537962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.537962 (E_RNA) where: Base-Base interactions energy: -598.234 where: short stacking energy: -233.964 Base-Backbone interact. energy: 1.104 local terms energy: -243.407443 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -64.177 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: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -829.162464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.162464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.162464 (E_RNA) where: Base-Base interactions energy: -572.902 where: short stacking energy: -258.143 Base-Backbone interact. energy: -0.838 local terms energy: -255.422676 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -77.659 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: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -802.324723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.324723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.324723 (E_RNA) where: Base-Base interactions energy: -548.328 where: short stacking energy: -237.710 Base-Backbone interact. energy: -1.707 local terms energy: -252.290231 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -74.513 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: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -751.771562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.771562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.771562 (E_RNA) where: Base-Base interactions energy: -516.701 where: short stacking energy: -212.771 Base-Backbone interact. energy: 0.311 local terms energy: -235.381291 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -36.171 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: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -650.113914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.113914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.113914 (E_RNA) where: Base-Base interactions energy: -423.758 where: short stacking energy: -196.438 Base-Backbone interact. energy: -0.718 local terms energy: -225.638247 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -53.900 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: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -587.770363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.770363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770363 (E_RNA) where: Base-Base interactions energy: -387.433 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.442 local terms energy: -199.895746 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -41.833 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: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -506.207501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.207501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.207501 (E_RNA) where: Base-Base interactions energy: -333.686 where: short stacking energy: -146.506 Base-Backbone interact. energy: -1.810 local terms energy: -170.711150 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -22.592 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: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -417.124030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.124030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.124030 (E_RNA) where: Base-Base interactions energy: -262.607 where: short stacking energy: -111.378 Base-Backbone interact. energy: 0.433 local terms energy: -154.949819 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -27.456 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: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -418.839998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.839998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.839998 (E_RNA) where: Base-Base interactions energy: -253.643 where: short stacking energy: -118.961 Base-Backbone interact. energy: 1.678 local terms energy: -166.874520 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -20.603 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: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -886.776289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.776289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.776289 (E_RNA) where: Base-Base interactions energy: -619.119 where: short stacking energy: -263.002 Base-Backbone interact. energy: -0.691 local terms energy: -266.966955 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -78.587 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: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -852.620429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.620429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.620429 (E_RNA) where: Base-Base interactions energy: -590.735 where: short stacking energy: -266.776 Base-Backbone interact. energy: -0.889 local terms energy: -260.997290 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -77.548 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: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -817.325965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.325965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.325965 (E_RNA) where: Base-Base interactions energy: -582.129 where: short stacking energy: -229.566 Base-Backbone interact. energy: -1.031 local terms energy: -234.165319 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -60.416 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: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -796.190099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.190099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.190099 (E_RNA) where: Base-Base interactions energy: -550.910 where: short stacking energy: -233.344 Base-Backbone interact. energy: -1.797 local terms energy: -243.483519 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -35.329 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: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -729.508352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.508352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.508352 (E_RNA) where: Base-Base interactions energy: -509.781 where: short stacking energy: -240.901 Base-Backbone interact. energy: -0.098 local terms energy: -219.629857 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -67.465 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: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -646.721635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.721635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.721635 (E_RNA) where: Base-Base interactions energy: -421.404 where: short stacking energy: -178.400 Base-Backbone interact. energy: 4.000 local terms energy: -229.316897 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -43.262 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: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -564.760359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.760359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760359 (E_RNA) where: Base-Base interactions energy: -378.792 where: short stacking energy: -170.186 Base-Backbone interact. energy: -1.065 local terms energy: -184.903173 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -47.685 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: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -523.780518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.780518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.780518 (E_RNA) where: Base-Base interactions energy: -324.437 where: short stacking energy: -121.788 Base-Backbone interact. energy: 0.288 local terms energy: -199.631764 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -30.870 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: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -450.138886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.138886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.138886 (E_RNA) where: Base-Base interactions energy: -278.313 where: short stacking energy: -120.506 Base-Backbone interact. energy: -0.413 local terms energy: -171.413273 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -22.459 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: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -336.256153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.256153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.256153 (E_RNA) where: Base-Base interactions energy: -183.897 where: short stacking energy: -97.939 Base-Backbone interact. energy: -1.057 local terms energy: -151.302585 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -7.842 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: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -887.931310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.931310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.931310 (E_RNA) where: Base-Base interactions energy: -628.887 where: short stacking energy: -262.874 Base-Backbone interact. energy: -0.672 local terms energy: -258.371928 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -73.986 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: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -825.710353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.710353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.710353 (E_RNA) where: Base-Base interactions energy: -569.283 where: short stacking energy: -254.155 Base-Backbone interact. energy: -0.472 local terms energy: -255.954906 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -73.865 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: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -829.444079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.444079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.444079 (E_RNA) where: Base-Base interactions energy: -581.346 where: short stacking energy: -236.655 Base-Backbone interact. energy: -0.480 local terms energy: -247.618429 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -65.174 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: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -788.710526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.710526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.710526 (E_RNA) where: Base-Base interactions energy: -550.388 where: short stacking energy: -232.353 Base-Backbone interact. energy: -0.143 local terms energy: -238.179837 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -50.962 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -68.569 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: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -726.239636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.239636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.239636 (E_RNA) where: Base-Base interactions energy: -492.032 where: short stacking energy: -206.515 Base-Backbone interact. energy: -0.536 local terms energy: -233.671334 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -53.594 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: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -664.400787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.400787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.400787 (E_RNA) where: Base-Base interactions energy: -445.436 where: short stacking energy: -197.044 Base-Backbone interact. energy: -0.520 local terms energy: -218.445273 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -44.230 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -49.825 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: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -583.728510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.728510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.728510 (E_RNA) where: Base-Base interactions energy: -402.886 where: short stacking energy: -182.057 Base-Backbone interact. energy: -0.947 local terms energy: -179.895576 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -34.146 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: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -549.612545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.612545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.612545 (E_RNA) where: Base-Base interactions energy: -352.820 where: short stacking energy: -152.595 Base-Backbone interact. energy: -0.680 local terms energy: -196.112115 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -36.313 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: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -436.110738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.110738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.110738 (E_RNA) where: Base-Base interactions energy: -253.121 where: short stacking energy: -123.564 Base-Backbone interact. energy: -1.036 local terms energy: -181.953331 where: bonds (distance) C4'-P energy: -42.779 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -27.240 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: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -366.681628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.681628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.681628 (E_RNA) where: Base-Base interactions energy: -207.110 where: short stacking energy: -115.764 Base-Backbone interact. energy: -0.235 local terms energy: -159.336765 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -25.284 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: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -879.564544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.564544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.564544 (E_RNA) where: Base-Base interactions energy: -613.859 where: short stacking energy: -260.925 Base-Backbone interact. energy: -0.994 local terms energy: -264.711708 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -73.839 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: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -824.818543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.818543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.818543 (E_RNA) where: Base-Base interactions energy: -587.623 where: short stacking energy: -231.634 Base-Backbone interact. energy: -1.108 local terms energy: -236.087381 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -59.587 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: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -807.712267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.712267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.712267 (E_RNA) where: Base-Base interactions energy: -554.827 where: short stacking energy: -236.465 Base-Backbone interact. energy: -0.852 local terms energy: -252.033530 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -73.317 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: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -786.098711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.098711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.098711 (E_RNA) where: Base-Base interactions energy: -549.677 where: short stacking energy: -229.176 Base-Backbone interact. energy: -0.684 local terms energy: -235.737708 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -69.501 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: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -723.085765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.085765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.085765 (E_RNA) where: Base-Base interactions energy: -489.603 where: short stacking energy: -201.435 Base-Backbone interact. energy: -1.305 local terms energy: -232.178132 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -51.582 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -56.353 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: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -645.546549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.546549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.546549 (E_RNA) where: Base-Base interactions energy: -440.650 where: short stacking energy: -197.735 Base-Backbone interact. energy: -0.802 local terms energy: -204.094444 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -50.033 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: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -614.609649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.609649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.609649 (E_RNA) where: Base-Base interactions energy: -406.228 where: short stacking energy: -181.818 Base-Backbone interact. energy: -1.679 local terms energy: -206.702762 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -38.924 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: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -554.582016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.582016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.582016 (E_RNA) where: Base-Base interactions energy: -356.127 where: short stacking energy: -162.054 Base-Backbone interact. energy: -1.010 local terms energy: -197.445377 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -36.151 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: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -432.433351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.433351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.433351 (E_RNA) where: Base-Base interactions energy: -265.710 where: short stacking energy: -129.807 Base-Backbone interact. energy: 0.609 local terms energy: -167.333035 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -24.869 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: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -343.980499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.980499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.980499 (E_RNA) where: Base-Base interactions energy: -209.949 where: short stacking energy: -113.891 Base-Backbone interact. energy: 2.201 local terms energy: -136.232976 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -14.402 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: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -876.520421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.520421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.520421 (E_RNA) where: Base-Base interactions energy: -607.139 where: short stacking energy: -258.685 Base-Backbone interact. energy: -2.361 local terms energy: -267.020222 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -81.404 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: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -851.986730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.986730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.986730 (E_RNA) where: Base-Base interactions energy: -600.705 where: short stacking energy: -251.174 Base-Backbone interact. energy: -1.451 local terms energy: -249.831258 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -70.078 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: 456 Temperature: 1.000000 Total energy: -790.486316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.486316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.486316 (E_RNA) where: Base-Base interactions energy: -541.915 where: short stacking energy: -220.694 Base-Backbone interact. energy: 0.901 local terms energy: -249.472038 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -62.659 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: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -792.540844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.540844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.540844 (E_RNA) where: Base-Base interactions energy: -549.750 where: short stacking energy: -237.387 Base-Backbone interact. energy: -0.617 local terms energy: -242.173868 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -70.558 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: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -752.838832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.838832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.838832 (E_RNA) where: Base-Base interactions energy: -511.188 where: short stacking energy: -209.555 Base-Backbone interact. energy: -0.917 local terms energy: -240.733762 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -56.613 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: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -658.552914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.552914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.552914 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -205.732 Base-Backbone interact. energy: -1.527 local terms energy: -236.222690 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -58.104 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: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -613.447292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.447292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.447292 (E_RNA) where: Base-Base interactions energy: -407.126 where: short stacking energy: -199.868 Base-Backbone interact. energy: 1.539 local terms energy: -207.861106 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -52.432 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: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -533.520964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.520964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.520964 (E_RNA) where: Base-Base interactions energy: -342.448 where: short stacking energy: -150.610 Base-Backbone interact. energy: 3.728 local terms energy: -194.801683 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -30.599 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: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -465.998684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.998684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.998684 (E_RNA) where: Base-Base interactions energy: -297.222 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.307 local terms energy: -168.470020 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -32.645 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: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -333.054721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.054721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.054721 (E_RNA) where: Base-Base interactions energy: -198.676 where: short stacking energy: -84.797 Base-Backbone interact. energy: 2.747 local terms energy: -137.125475 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -21.590 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: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -881.088271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.088271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.088271 (E_RNA) where: Base-Base interactions energy: -609.612 where: short stacking energy: -260.568 Base-Backbone interact. energy: -0.813 local terms energy: -270.663861 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -78.142 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: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -859.815576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.815576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.815576 (E_RNA) where: Base-Base interactions energy: -608.073 where: short stacking energy: -242.406 Base-Backbone interact. energy: -0.585 local terms energy: -251.157454 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -75.087 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: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -816.092756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.092756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.092756 (E_RNA) where: Base-Base interactions energy: -559.954 where: short stacking energy: -248.527 Base-Backbone interact. energy: -1.112 local terms energy: -255.027130 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -75.292 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: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -819.851058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.851058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.851058 (E_RNA) where: Base-Base interactions energy: -567.967 where: short stacking energy: -252.468 Base-Backbone interact. energy: -1.869 local terms energy: -250.015892 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -76.820 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: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -758.050862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.050862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.050862 (E_RNA) where: Base-Base interactions energy: -517.838 where: short stacking energy: -233.044 Base-Backbone interact. energy: -1.626 local terms energy: -238.587050 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -73.521 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: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -652.401813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.401813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.401813 (E_RNA) where: Base-Base interactions energy: -418.922 where: short stacking energy: -193.683 Base-Backbone interact. energy: 0.215 local terms energy: -233.695469 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -54.653 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: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -597.731492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.731492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.731492 (E_RNA) where: Base-Base interactions energy: -377.674 where: short stacking energy: -191.806 Base-Backbone interact. energy: -1.518 local terms energy: -218.539420 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -56.189 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: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -543.529273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.529273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.529273 (E_RNA) where: Base-Base interactions energy: -351.411 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.503 local terms energy: -191.615182 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -37.817 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: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -447.897404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.897404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.897404 (E_RNA) where: Base-Base interactions energy: -274.421 where: short stacking energy: -121.311 Base-Backbone interact. energy: -1.150 local terms energy: -172.326475 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -22.236 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: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -286.842763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.842763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.842763 (E_RNA) where: Base-Base interactions energy: -142.730 where: short stacking energy: -85.929 Base-Backbone interact. energy: 0.628 local terms energy: -144.740576 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: 1.263 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: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -874.793435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.793435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.793435 (E_RNA) where: Base-Base interactions energy: -602.519 where: short stacking energy: -254.024 Base-Backbone interact. energy: -0.211 local terms energy: -272.063411 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -52.455 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -75.515 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: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -850.400895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.400895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.400895 (E_RNA) where: Base-Base interactions energy: -607.124 where: short stacking energy: -250.108 Base-Backbone interact. energy: -0.550 local terms energy: -242.727452 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -65.579 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: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -811.835344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.835344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.835344 (E_RNA) where: Base-Base interactions energy: -558.908 where: short stacking energy: -238.721 Base-Backbone interact. energy: -1.666 local terms energy: -251.262206 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -73.294 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: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -799.547251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.547251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.547251 (E_RNA) where: Base-Base interactions energy: -553.470 where: short stacking energy: -233.427 Base-Backbone interact. energy: -0.748 local terms energy: -245.329007 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -67.778 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: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -763.590407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.590407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.590407 (E_RNA) where: Base-Base interactions energy: -537.191 where: short stacking energy: -215.561 Base-Backbone interact. energy: -0.314 local terms energy: -226.085060 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -60.359 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: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -646.717082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.717082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.717082 (E_RNA) where: Base-Base interactions energy: -427.407 where: short stacking energy: -196.973 Base-Backbone interact. energy: -0.995 local terms energy: -218.314719 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -51.733 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: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -571.217768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.217768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.217768 (E_RNA) where: Base-Base interactions energy: -391.902 where: short stacking energy: -174.988 Base-Backbone interact. energy: 1.211 local terms energy: -180.527077 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -49.157 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: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -547.263922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.263922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.263922 (E_RNA) where: Base-Base interactions energy: -347.000 where: short stacking energy: -156.240 Base-Backbone interact. energy: -1.340 local terms energy: -198.924208 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -37.602 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: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -476.195971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.195971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.195971 (E_RNA) where: Base-Base interactions energy: -306.617 where: short stacking energy: -143.505 Base-Backbone interact. energy: -0.596 local terms energy: -168.983237 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -21.791 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: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -291.838953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.838953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.838953 (E_RNA) where: Base-Base interactions energy: -142.141 where: short stacking energy: -93.372 Base-Backbone interact. energy: -2.165 local terms energy: -147.532772 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -9.009 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: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -886.597231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.597231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.597231 (E_RNA) where: Base-Base interactions energy: -620.921 where: short stacking energy: -265.353 Base-Backbone interact. energy: -0.622 local terms energy: -265.054874 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -47.230 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -74.142 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: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -847.713917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.713917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.713917 (E_RNA) where: Base-Base interactions energy: -592.901 where: short stacking energy: -247.152 Base-Backbone interact. energy: -0.932 local terms energy: -253.880835 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -73.787 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: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -801.215848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.215848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.215848 (E_RNA) where: Base-Base interactions energy: -541.369 where: short stacking energy: -237.776 Base-Backbone interact. energy: -1.804 local terms energy: -258.043500 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -56.874 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -74.717 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: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -782.604846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.604846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.604846 (E_RNA) where: Base-Base interactions energy: -544.144 where: short stacking energy: -242.591 Base-Backbone interact. energy: -0.811 local terms energy: -237.650143 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -70.488 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: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -764.729255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.729255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.729255 (E_RNA) where: Base-Base interactions energy: -535.273 where: short stacking energy: -217.888 Base-Backbone interact. energy: -0.698 local terms energy: -228.757939 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -59.528 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: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -661.181186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.181186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.181186 (E_RNA) where: Base-Base interactions energy: -428.227 where: short stacking energy: -202.937 Base-Backbone interact. energy: -2.723 local terms energy: -230.230988 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -54.115 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: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -568.324893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.324893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.324893 (E_RNA) where: Base-Base interactions energy: -374.070 where: short stacking energy: -147.783 Base-Backbone interact. energy: 1.649 local terms energy: -195.903696 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -40.088 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: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -555.084448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.084448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.084448 (E_RNA) where: Base-Base interactions energy: -360.247 where: short stacking energy: -156.307 Base-Backbone interact. energy: -0.193 local terms energy: -194.644392 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -32.169 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: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -481.935839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.935839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.935839 (E_RNA) where: Base-Base interactions energy: -300.219 where: short stacking energy: -141.887 Base-Backbone interact. energy: -0.026 local terms energy: -181.691097 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -31.482 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: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -281.772413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.772413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.772413 (E_RNA) where: Base-Base interactions energy: -132.931 where: short stacking energy: -77.482 Base-Backbone interact. energy: -1.025 local terms energy: -147.816350 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -7.210 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: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -875.722821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.722821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.722821 (E_RNA) where: Base-Base interactions energy: -610.233 where: short stacking energy: -258.802 Base-Backbone interact. energy: -0.216 local terms energy: -265.273616 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -67.807 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: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -849.402122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.402122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.402122 (E_RNA) where: Base-Base interactions energy: -598.466 where: short stacking energy: -237.756 Base-Backbone interact. energy: -0.839 local terms energy: -250.096367 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -64.602 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: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -818.565002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.565002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.565002 (E_RNA) where: Base-Base interactions energy: -574.148 where: short stacking energy: -253.773 Base-Backbone interact. energy: -1.283 local terms energy: -243.134071 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -75.299 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: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -806.083410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.083410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.083410 (E_RNA) where: Base-Base interactions energy: -548.277 where: short stacking energy: -243.474 Base-Backbone interact. energy: -1.856 local terms energy: -255.950268 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -75.447 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: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -729.294326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.294326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.294326 (E_RNA) where: Base-Base interactions energy: -509.911 where: short stacking energy: -197.855 Base-Backbone interact. energy: -1.124 local terms energy: -218.259633 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -54.716 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: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -649.198166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.198166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.198166 (E_RNA) where: Base-Base interactions energy: -449.541 where: short stacking energy: -221.846 Base-Backbone interact. energy: -0.681 local terms energy: -198.976336 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -47.314 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: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -591.856191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.856191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.856191 (E_RNA) where: Base-Base interactions energy: -388.869 where: short stacking energy: -167.693 Base-Backbone interact. energy: 0.433 local terms energy: -203.419292 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -42.196 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: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -557.950731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.950731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.950731 (E_RNA) where: Base-Base interactions energy: -363.371 where: short stacking energy: -179.347 Base-Backbone interact. energy: -1.777 local terms energy: -192.802280 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -41.327 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: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -458.789507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.789507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.789507 (E_RNA) where: Base-Base interactions energy: -297.060 where: short stacking energy: -121.597 Base-Backbone interact. energy: -1.123 local terms energy: -160.605748 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 0.000 (S_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: 460 Temperature: 1.350000 Total energy: -260.950950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.950950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.950950 (E_RNA) where: Base-Base interactions energy: -113.147 where: short stacking energy: -67.412 Base-Backbone interact. energy: -0.847 local terms energy: -146.956951 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: 4.385 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: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -876.617190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.617190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.617190 (E_RNA) where: Base-Base interactions energy: -607.553 where: short stacking energy: -265.968 Base-Backbone interact. energy: -0.827 local terms energy: -268.236844 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -58.272 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -73.865 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: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -831.354443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.354443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.354443 (E_RNA) where: Base-Base interactions energy: -573.787 where: short stacking energy: -246.878 Base-Backbone interact. energy: -3.244 local terms energy: -254.322900 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -50.757 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -76.034 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: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -836.125967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.125967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.125967 (E_RNA) where: Base-Base interactions energy: -591.044 where: short stacking energy: -233.078 Base-Backbone interact. energy: -1.647 local terms energy: -243.434676 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -64.310 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: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -783.858201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.858201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.858201 (E_RNA) where: Base-Base interactions energy: -536.394 where: short stacking energy: -216.178 Base-Backbone interact. energy: -2.130 local terms energy: -245.334114 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -37.254 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: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -768.732208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.732208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.732208 (E_RNA) where: Base-Base interactions energy: -526.334 where: short stacking energy: -224.678 Base-Backbone interact. energy: -0.723 local terms energy: -241.675381 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -33.986 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: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -664.384849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.384849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.384849 (E_RNA) where: Base-Base interactions energy: -462.460 where: short stacking energy: -213.408 Base-Backbone interact. energy: -2.711 local terms energy: -199.214111 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -56.836 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: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -560.665043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.665043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.665043 (E_RNA) where: Base-Base interactions energy: -364.880 where: short stacking energy: -155.277 Base-Backbone interact. energy: 0.092 local terms energy: -195.876966 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -32.860 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: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -552.281701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.281701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.281701 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -158.058 Base-Backbone interact. energy: 0.966 local terms energy: -185.568936 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -27.859 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: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -471.253883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.253883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.253883 (E_RNA) where: Base-Base interactions energy: -297.750 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.678 local terms energy: -172.825882 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -29.434 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: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -214.971235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.971235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.971235 (E_RNA) where: Base-Base interactions energy: -71.557 where: short stacking energy: -66.696 Base-Backbone interact. energy: 0.676 local terms energy: -144.090732 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -5.777 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: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -867.269116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.269116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.269116 (E_RNA) where: Base-Base interactions energy: -608.017 where: short stacking energy: -253.135 Base-Backbone interact. energy: -2.930 local terms energy: -256.322063 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -75.143 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: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -825.231215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.231215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.231215 (E_RNA) where: Base-Base interactions energy: -565.847 where: short stacking energy: -239.597 Base-Backbone interact. energy: -0.109 local terms energy: -259.276149 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -72.793 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: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -831.882205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.882205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.882205 (E_RNA) where: Base-Base interactions energy: -592.187 where: short stacking energy: -240.623 Base-Backbone interact. energy: -1.914 local terms energy: -237.781170 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -67.920 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: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -793.379436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.379436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.379436 (E_RNA) where: Base-Base interactions energy: -547.327 where: short stacking energy: -230.823 Base-Backbone interact. energy: -0.665 local terms energy: -245.386899 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -66.571 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: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -780.691356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.691356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.691356 (E_RNA) where: Base-Base interactions energy: -550.277 where: short stacking energy: -245.525 Base-Backbone interact. energy: -1.045 local terms energy: -229.369401 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -61.154 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: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -681.541813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.541813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.541813 (E_RNA) where: Base-Base interactions energy: -459.346 where: short stacking energy: -209.369 Base-Backbone interact. energy: -0.551 local terms energy: -221.644559 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -55.120 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: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -573.561706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.561706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.561706 (E_RNA) where: Base-Base interactions energy: -358.231 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.448 local terms energy: -214.883616 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -47.908 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: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -535.464540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.464540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.464540 (E_RNA) where: Base-Base interactions energy: -342.879 where: short stacking energy: -164.174 Base-Backbone interact. energy: 1.895 local terms energy: -194.479945 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -28.042 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: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -504.489897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.489897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.489897 (E_RNA) where: Base-Base interactions energy: -319.003 where: short stacking energy: -161.912 Base-Backbone interact. energy: -1.679 local terms energy: -183.807203 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -39.816 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -35.457 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: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -211.159755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.159755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.159755 (E_RNA) where: Base-Base interactions energy: -76.384 where: short stacking energy: -73.445 Base-Backbone interact. energy: 1.388 local terms energy: -136.164087 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -3.283 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: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -891.636467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.636467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.636467 (E_RNA) where: Base-Base interactions energy: -603.870 where: short stacking energy: -264.826 Base-Backbone interact. energy: -2.044 local terms energy: -285.722428 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -62.658 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -78.730 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: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -854.219770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.219770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.219770 (E_RNA) where: Base-Base interactions energy: -616.608 where: short stacking energy: -236.094 Base-Backbone interact. energy: -1.863 local terms energy: -235.748902 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -64.953 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: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -813.593500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.593500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.593500 (E_RNA) where: Base-Base interactions energy: -553.295 where: short stacking energy: -248.858 Base-Backbone interact. energy: -1.293 local terms energy: -259.005184 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -76.471 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: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -785.126333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.126333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.126333 (E_RNA) where: Base-Base interactions energy: -536.020 where: short stacking energy: -236.967 Base-Backbone interact. energy: -1.044 local terms energy: -248.062374 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -71.931 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: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -763.087769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.087769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.087769 (E_RNA) where: Base-Base interactions energy: -533.697 where: short stacking energy: -223.206 Base-Backbone interact. energy: -0.817 local terms energy: -228.573787 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -65.258 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: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -594.087294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.087294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.087294 (E_RNA) where: Base-Base interactions energy: -412.252 where: short stacking energy: -182.441 Base-Backbone interact. energy: 1.276 local terms energy: -183.111180 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -34.063 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: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -638.508242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.508242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.508242 (E_RNA) where: Base-Base interactions energy: -410.615 where: short stacking energy: -189.207 Base-Backbone interact. energy: -0.686 local terms energy: -227.207072 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -58.238 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: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -507.851881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.851881 (E_RNA) where: Base-Base interactions energy: -351.648 where: short stacking energy: -153.972 Base-Backbone interact. energy: 6.159 local terms energy: -162.362463 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -32.427 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: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -489.137163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.137163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.137163 (E_RNA) where: Base-Base interactions energy: -323.095 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.288 local terms energy: -165.753311 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -31.371 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: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -205.121094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.121094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.121094 (E_RNA) where: Base-Base interactions energy: -73.987 where: short stacking energy: -60.399 Base-Backbone interact. energy: -0.186 local terms energy: -130.948590 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: 11.756 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: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -878.143432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.143432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.143432 (E_RNA) where: Base-Base interactions energy: -593.702 where: short stacking energy: -266.382 Base-Backbone interact. energy: -1.583 local terms energy: -282.858367 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -79.720 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: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -871.743398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.743398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.743398 (E_RNA) where: Base-Base interactions energy: -622.160 where: short stacking energy: -234.864 Base-Backbone interact. energy: 1.351 local terms energy: -250.934266 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -31.575 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: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -835.067677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.067677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.067677 (E_RNA) where: Base-Base interactions energy: -564.455 where: short stacking energy: -246.499 Base-Backbone interact. energy: -2.014 local terms energy: -268.598377 where: bonds (distance) C4'-P energy: -47.412 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -57.876 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -72.602 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: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -759.445107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.445107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.445107 (E_RNA) where: Base-Base interactions energy: -550.081 where: short stacking energy: -230.329 Base-Backbone interact. energy: 2.136 local terms energy: -211.500732 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -57.045 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: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -754.900328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.900328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.900328 (E_RNA) where: Base-Base interactions energy: -523.094 where: short stacking energy: -224.777 Base-Backbone interact. energy: -0.933 local terms energy: -230.873511 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -64.322 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: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -616.802877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.802877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.802877 (E_RNA) where: Base-Base interactions energy: -393.738 where: short stacking energy: -160.850 Base-Backbone interact. energy: -1.522 local terms energy: -221.542945 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -48.069 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: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -659.238261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.238261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.238261 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -200.211 Base-Backbone interact. energy: -1.461 local terms energy: -225.718116 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -24.263 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: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -465.662210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.662210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.662210 (E_RNA) where: Base-Base interactions energy: -291.228 where: short stacking energy: -113.506 Base-Backbone interact. energy: 0.083 local terms energy: -174.517840 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -23.215 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: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -490.203064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.203064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.203064 (E_RNA) where: Base-Base interactions energy: -321.058 where: short stacking energy: -146.402 Base-Backbone interact. energy: -0.041 local terms energy: -169.103957 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -30.141 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: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -223.438137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.438137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.438137 (E_RNA) where: Base-Base interactions energy: -94.201 where: short stacking energy: -83.198 Base-Backbone interact. energy: -0.909 local terms energy: -128.328333 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -5.095 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: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -883.322989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.322989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.322989 (E_RNA) where: Base-Base interactions energy: -611.415 where: short stacking energy: -271.253 Base-Backbone interact. energy: -0.255 local terms energy: -271.653277 where: bonds (distance) C4'-P energy: -55.502 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -80.254 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: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -868.547649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.547649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.547649 (E_RNA) where: Base-Base interactions energy: -608.593 where: short stacking energy: -254.451 Base-Backbone interact. energy: 0.517 local terms energy: -260.471463 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -71.540 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: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -825.670990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.670990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.670990 (E_RNA) where: Base-Base interactions energy: -571.148 where: short stacking energy: -246.522 Base-Backbone interact. energy: -1.774 local terms energy: -252.748997 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -80.454 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: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -784.519463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.519463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.519463 (E_RNA) where: Base-Base interactions energy: -542.600 where: short stacking energy: -225.170 Base-Backbone interact. energy: 2.021 local terms energy: -243.940062 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -63.261 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: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -783.682186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.682186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.682186 (E_RNA) where: Base-Base interactions energy: -539.314 where: short stacking energy: -229.116 Base-Backbone interact. energy: 3.600 local terms energy: -247.968830 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -49.402 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -65.627 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: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -677.415493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.415493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.415493 (E_RNA) where: Base-Base interactions energy: -463.065 where: short stacking energy: -201.566 Base-Backbone interact. energy: -1.582 local terms energy: -212.768312 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -48.600 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.005 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: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -584.439545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.439545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.439545 (E_RNA) where: Base-Base interactions energy: -386.532 where: short stacking energy: -178.248 Base-Backbone interact. energy: -0.989 local terms energy: -196.919148 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -20.781 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: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -519.926972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.926972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.926972 (E_RNA) where: Base-Base interactions energy: -336.926 where: short stacking energy: -143.444 Base-Backbone interact. energy: 1.653 local terms energy: -184.654431 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -27.052 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: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -464.957453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.957453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.957453 (E_RNA) where: Base-Base interactions energy: -306.110 where: short stacking energy: -140.794 Base-Backbone interact. energy: -0.747 local terms energy: -158.100892 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -24.686 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: 465 Temperature: 1.350000 Total energy: -211.707435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.707435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.707435 (E_RNA) where: Base-Base interactions energy: -68.464 where: short stacking energy: -59.723 Base-Backbone interact. energy: -1.366 local terms energy: -141.877918 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -5.202 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: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -886.245704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.245704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.245704 (E_RNA) where: Base-Base interactions energy: -611.825 where: short stacking energy: -259.315 Base-Backbone interact. energy: -0.284 local terms energy: -274.137084 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -79.088 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: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -866.650048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.650048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.650048 (E_RNA) where: Base-Base interactions energy: -620.424 where: short stacking energy: -250.152 Base-Backbone interact. energy: 0.259 local terms energy: -246.484297 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -67.302 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: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -813.449581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.449581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.449581 (E_RNA) where: Base-Base interactions energy: -570.056 where: short stacking energy: -243.772 Base-Backbone interact. energy: -1.309 local terms energy: -242.084998 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -67.939 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: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -791.929871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.929871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.929871 (E_RNA) where: Base-Base interactions energy: -553.250 where: short stacking energy: -240.245 Base-Backbone interact. energy: -3.287 local terms energy: -235.392502 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -38.396 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -38.206 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: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -765.215352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.215352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.215352 (E_RNA) where: Base-Base interactions energy: -529.786 where: short stacking energy: -223.323 Base-Backbone interact. energy: -0.711 local terms energy: -234.718990 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -68.066 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: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -669.173748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.173748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.173748 (E_RNA) where: Base-Base interactions energy: -446.149 where: short stacking energy: -220.590 Base-Backbone interact. energy: -0.232 local terms energy: -222.791822 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -58.678 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: 466 Temperature: 1.200000 Total energy: -623.133570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.133570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.133570 (E_RNA) where: Base-Base interactions energy: -419.913 where: short stacking energy: -192.013 Base-Backbone interact. energy: 6.496 local terms energy: -209.716686 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -46.755 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: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -516.922125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.922125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.922125 (E_RNA) where: Base-Base interactions energy: -331.973 where: short stacking energy: -168.219 Base-Backbone interact. energy: -1.152 local terms energy: -183.797021 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -34.894 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: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -415.195506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.195506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.195506 (E_RNA) where: Base-Base interactions energy: -254.335 where: short stacking energy: -132.579 Base-Backbone interact. energy: -0.462 local terms energy: -160.398158 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -24.451 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: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -207.243273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.243273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.243273 (E_RNA) where: Base-Base interactions energy: -79.735 where: short stacking energy: -70.042 Base-Backbone interact. energy: -1.388 local terms energy: -126.120275 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: 7.962 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: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -898.590349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.590349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.590349 (E_RNA) where: Base-Base interactions energy: -612.904 where: short stacking energy: -274.936 Base-Backbone interact. energy: -0.493 local terms energy: -285.193599 where: bonds (distance) C4'-P energy: -54.968 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -46.053 tors. eta vs tors. theta energy: -80.993 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: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -859.630013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.630013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.630013 (E_RNA) where: Base-Base interactions energy: -614.335 where: short stacking energy: -244.667 Base-Backbone interact. energy: -0.693 local terms energy: -244.602058 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -69.912 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: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -802.872973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.872973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.872973 (E_RNA) where: Base-Base interactions energy: -557.982 where: short stacking energy: -248.372 Base-Backbone interact. energy: -1.486 local terms energy: -243.405504 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -64.003 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: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -812.835000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.835000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.835000 (E_RNA) where: Base-Base interactions energy: -555.569 where: short stacking energy: -244.954 Base-Backbone interact. energy: -2.315 local terms energy: -254.951237 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -48.183 flat angles P-C4'-P energy: -35.806 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: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -749.458540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.458540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.458540 (E_RNA) where: Base-Base interactions energy: -511.207 where: short stacking energy: -215.363 Base-Backbone interact. energy: 0.215 local terms energy: -238.466053 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -63.491 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: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -675.498936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.498936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.498936 (E_RNA) where: Base-Base interactions energy: -465.555 where: short stacking energy: -217.668 Base-Backbone interact. energy: -0.735 local terms energy: -209.208309 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -37.714 tors. eta vs tors. theta energy: -51.468 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: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -616.536021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.536021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.536021 (E_RNA) where: Base-Base interactions energy: -420.444 where: short stacking energy: -185.724 Base-Backbone interact. energy: -0.574 local terms energy: -195.517848 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -47.213 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: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -505.601449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.601449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.601449 (E_RNA) where: Base-Base interactions energy: -325.839 where: short stacking energy: -138.543 Base-Backbone interact. energy: 1.981 local terms energy: -181.743421 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -26.754 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: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -426.445662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.445662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.445662 (E_RNA) where: Base-Base interactions energy: -255.666 where: short stacking energy: -130.202 Base-Backbone interact. energy: 0.515 local terms energy: -171.294500 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -27.939 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: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -206.789971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.789971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.789971 (E_RNA) where: Base-Base interactions energy: -101.185 where: short stacking energy: -59.887 Base-Backbone interact. energy: -1.639 local terms energy: -103.965331 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: 11.267 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: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -880.553177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.553177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.553177 (E_RNA) where: Base-Base interactions energy: -609.167 where: short stacking energy: -247.605 Base-Backbone interact. energy: 0.346 local terms energy: -271.732058 where: bonds (distance) C4'-P energy: -57.581 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -38.105 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: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -863.378209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.378209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.378209 (E_RNA) where: Base-Base interactions energy: -609.796 where: short stacking energy: -267.941 Base-Backbone interact. energy: -0.399 local terms energy: -253.182601 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -75.583 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: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -804.407688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.407688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.407688 (E_RNA) where: Base-Base interactions energy: -560.548 where: short stacking energy: -242.937 Base-Backbone interact. energy: -0.988 local terms energy: -242.872504 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -70.945 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: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -771.642476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.642476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.642476 (E_RNA) where: Base-Base interactions energy: -542.011 where: short stacking energy: -231.286 Base-Backbone interact. energy: -0.177 local terms energy: -229.454696 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -63.383 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: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -732.858896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.858896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.858896 (E_RNA) where: Base-Base interactions energy: -493.316 where: short stacking energy: -233.851 Base-Backbone interact. energy: -1.532 local terms energy: -238.011375 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -63.594 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: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -702.522125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.522125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.522125 (E_RNA) where: Base-Base interactions energy: -497.643 where: short stacking energy: -200.289 Base-Backbone interact. energy: 0.931 local terms energy: -205.810349 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -55.968 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: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -568.689708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.689708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.689708 (E_RNA) where: Base-Base interactions energy: -392.875 where: short stacking energy: -143.831 Base-Backbone interact. energy: -1.025 local terms energy: -174.789034 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -33.485 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: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -516.606531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.606531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.606531 (E_RNA) where: Base-Base interactions energy: -335.020 where: short stacking energy: -155.541 Base-Backbone interact. energy: 1.319 local terms energy: -182.905112 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -34.851 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: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -434.829179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.829179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.829179 (E_RNA) where: Base-Base interactions energy: -248.828 where: short stacking energy: -123.752 Base-Backbone interact. energy: -1.291 local terms energy: -184.710099 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -24.952 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: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -240.471471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.471471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.471471 (E_RNA) where: Base-Base interactions energy: -102.161 where: short stacking energy: -58.949 Base-Backbone interact. energy: 0.065 local terms energy: -138.375732 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: 1.858 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: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -878.412709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.412709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.412709 (E_RNA) where: Base-Base interactions energy: -623.637 where: short stacking energy: -250.438 Base-Backbone interact. energy: -0.055 local terms energy: -254.721122 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -77.715 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: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -861.584028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.584028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.584028 (E_RNA) where: Base-Base interactions energy: -592.003 where: short stacking energy: -265.040 Base-Backbone interact. energy: -0.824 local terms energy: -268.756516 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -78.983 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: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -814.560355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.560355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.560355 (E_RNA) where: Base-Base interactions energy: -570.723 where: short stacking energy: -228.097 Base-Backbone interact. energy: -0.402 local terms energy: -243.435145 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -65.342 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: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -789.683628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.683628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.683628 (E_RNA) where: Base-Base interactions energy: -541.878 where: short stacking energy: -232.048 Base-Backbone interact. energy: -2.026 local terms energy: -245.779893 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -62.849 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: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -673.828894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.828894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.828894 (E_RNA) where: Base-Base interactions energy: -439.257 where: short stacking energy: -212.934 Base-Backbone interact. energy: -0.604 local terms energy: -233.968096 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -68.090 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: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -708.668386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.668386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.668386 (E_RNA) where: Base-Base interactions energy: -483.008 where: short stacking energy: -211.782 Base-Backbone interact. energy: -0.222 local terms energy: -225.438346 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -54.223 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: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -574.666979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.666979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.666979 (E_RNA) where: Base-Base interactions energy: -376.812 where: short stacking energy: -164.461 Base-Backbone interact. energy: -1.457 local terms energy: -196.397806 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -27.715 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: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -559.222006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.222006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.222006 (E_RNA) where: Base-Base interactions energy: -357.154 where: short stacking energy: -161.313 Base-Backbone interact. energy: -1.169 local terms energy: -200.898480 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -34.333 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: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -421.555954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.555954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.555954 (E_RNA) where: Base-Base interactions energy: -252.931 where: short stacking energy: -140.065 Base-Backbone interact. energy: -0.423 local terms energy: -168.201519 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -16.482 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: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -214.549565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.549565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.549565 (E_RNA) where: Base-Base interactions energy: -75.448 where: short stacking energy: -54.528 Base-Backbone interact. energy: -1.401 local terms energy: -137.701085 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: 6.181 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: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -901.262596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.262596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.262596 (E_RNA) where: Base-Base interactions energy: -622.973 where: short stacking energy: -265.561 Base-Backbone interact. energy: -1.079 local terms energy: -277.210964 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -81.749 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: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -872.981133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.981133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.981133 (E_RNA) where: Base-Base interactions energy: -616.531 where: short stacking energy: -240.854 Base-Backbone interact. energy: -1.443 local terms energy: -255.007342 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -71.677 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: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -816.797553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.797553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.797553 (E_RNA) where: Base-Base interactions energy: -555.555 where: short stacking energy: -253.535 Base-Backbone interact. energy: -1.198 local terms energy: -260.045110 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -51.430 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -76.357 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: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -805.437924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.437924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.437924 (E_RNA) where: Base-Base interactions energy: -548.944 where: short stacking energy: -247.666 Base-Backbone interact. energy: 0.020 local terms energy: -256.514073 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -71.613 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: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -726.790168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.790168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.790168 (E_RNA) where: Base-Base interactions energy: -498.219 where: short stacking energy: -230.870 Base-Backbone interact. energy: -0.876 local terms energy: -227.695358 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -54.453 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -64.946 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: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -672.940480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.940480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.940480 (E_RNA) where: Base-Base interactions energy: -443.437 where: short stacking energy: -204.131 Base-Backbone interact. energy: -0.112 local terms energy: -229.391039 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -52.429 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: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -541.961287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.961287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.961287 (E_RNA) where: Base-Base interactions energy: -351.735 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.815 local terms energy: -189.411649 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -42.713 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: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -569.987644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.987644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.987644 (E_RNA) where: Base-Base interactions energy: -365.322 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.697 local terms energy: -203.968808 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -38.869 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: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -404.722175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.722175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.722175 (E_RNA) where: Base-Base interactions energy: -243.022 where: short stacking energy: -120.404 Base-Backbone interact. energy: -1.292 local terms energy: -160.408367 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -19.103 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: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -202.013704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.013704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.013704 (E_RNA) where: Base-Base interactions energy: -74.984 where: short stacking energy: -60.923 Base-Backbone interact. energy: -2.319 local terms energy: -124.710482 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -6.148 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: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -873.359382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.359382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.359382 (E_RNA) where: Base-Base interactions energy: -596.684 where: short stacking energy: -253.940 Base-Backbone interact. energy: -0.544 local terms energy: -276.132065 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -82.113 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: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -862.411841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.411841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.411841 (E_RNA) where: Base-Base interactions energy: -610.817 where: short stacking energy: -237.985 Base-Backbone interact. energy: -0.310 local terms energy: -251.284566 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -74.400 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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -796.074372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.074372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.074372 (E_RNA) where: Base-Base interactions energy: -545.045 where: short stacking energy: -240.008 Base-Backbone interact. energy: -2.059 local terms energy: -248.970407 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -67.225 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: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -801.240217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.240217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.240217 (E_RNA) where: Base-Base interactions energy: -552.245 where: short stacking energy: -233.453 Base-Backbone interact. energy: -0.882 local terms energy: -248.113095 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -70.854 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: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -729.312990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.312990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.312990 (E_RNA) where: Base-Base interactions energy: -498.041 where: short stacking energy: -232.360 Base-Backbone interact. energy: -0.664 local terms energy: -230.607212 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -60.217 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: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -643.113847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.113847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.113847 (E_RNA) where: Base-Base interactions energy: -435.524 where: short stacking energy: -203.391 Base-Backbone interact. energy: -0.243 local terms energy: -207.346742 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -56.259 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: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -591.397534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.397534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.397534 (E_RNA) where: Base-Base interactions energy: -400.482 where: short stacking energy: -180.392 Base-Backbone interact. energy: -0.266 local terms energy: -190.650381 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -48.157 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: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -567.025947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.025947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.025947 (E_RNA) where: Base-Base interactions energy: -370.520 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.379 local terms energy: -196.126760 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -40.599 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: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -407.803463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.803463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.803463 (E_RNA) where: Base-Base interactions energy: -250.979 where: short stacking energy: -125.147 Base-Backbone interact. energy: -1.183 local terms energy: -155.640989 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -14.292 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: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -242.239178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.239178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.239178 (E_RNA) where: Base-Base interactions energy: -98.001 where: short stacking energy: -83.373 Base-Backbone interact. energy: 3.087 local terms energy: -147.324491 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -13.122 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: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -878.122203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.122203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.122203 (E_RNA) where: Base-Base interactions energy: -610.834 where: short stacking energy: -265.661 Base-Backbone interact. energy: -0.044 local terms energy: -267.244546 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -76.985 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: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -846.790173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.790173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.790173 (E_RNA) where: Base-Base interactions energy: -593.303 where: short stacking energy: -236.781 Base-Backbone interact. energy: -1.503 local terms energy: -251.984993 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -50.999 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -32.614 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: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -827.909855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.909855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.909855 (E_RNA) where: Base-Base interactions energy: -580.817 where: short stacking energy: -254.147 Base-Backbone interact. energy: -1.668 local terms energy: -245.424790 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -53.522 flat angles P-C4'-P energy: -34.445 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: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -798.857582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.857582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.857582 (E_RNA) where: Base-Base interactions energy: -558.038 where: short stacking energy: -235.403 Base-Backbone interact. energy: -0.740 local terms energy: -240.079681 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -72.617 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: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -663.076605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.076605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.076605 (E_RNA) where: Base-Base interactions energy: -436.260 where: short stacking energy: -203.600 Base-Backbone interact. energy: -0.647 local terms energy: -226.168832 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -55.946 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: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -700.304264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.304264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.304264 (E_RNA) where: Base-Base interactions energy: -473.885 where: short stacking energy: -189.951 Base-Backbone interact. energy: 1.663 local terms energy: -228.081777 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -53.659 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: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -552.032978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.032978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.032978 (E_RNA) where: Base-Base interactions energy: -383.705 where: short stacking energy: -176.240 Base-Backbone interact. energy: 1.031 local terms energy: -169.359194 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -42.563 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: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -562.356894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.356894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.356894 (E_RNA) where: Base-Base interactions energy: -390.252 where: short stacking energy: -179.428 Base-Backbone interact. energy: -0.462 local terms energy: -171.642305 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -34.543 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: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -429.138941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.138941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.138941 (E_RNA) where: Base-Base interactions energy: -279.259 where: short stacking energy: -140.205 Base-Backbone interact. energy: 0.893 local terms energy: -150.773304 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -13.740 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: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -234.603536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.603536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.603536 (E_RNA) where: Base-Base interactions energy: -99.187 where: short stacking energy: -84.085 Base-Backbone interact. energy: -0.689 local terms energy: -134.727282 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -3.090 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: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -888.830278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.830278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.830278 (E_RNA) where: Base-Base interactions energy: -616.388 where: short stacking energy: -267.815 Base-Backbone interact. energy: -1.631 local terms energy: -270.811427 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -78.834 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: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -844.151265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.151265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.151265 (E_RNA) where: Base-Base interactions energy: -587.756 where: short stacking energy: -246.285 Base-Backbone interact. energy: -2.284 local terms energy: -254.110859 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -75.145 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: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -804.677428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.677428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.677428 (E_RNA) where: Base-Base interactions energy: -566.927 where: short stacking energy: -240.747 Base-Backbone interact. energy: -0.998 local terms energy: -236.752655 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -53.169 flat angles P-C4'-P energy: -27.017 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: 473 Temperature: 1.050000 Total energy: -797.920772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.920772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.920772 (E_RNA) where: Base-Base interactions energy: -568.875 where: short stacking energy: -229.262 Base-Backbone interact. energy: -1.134 local terms energy: -227.911462 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -59.918 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: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -674.054434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.054434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.054434 (E_RNA) where: Base-Base interactions energy: -453.764 where: short stacking energy: -208.099 Base-Backbone interact. energy: 2.378 local terms energy: -222.668474 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -50.393 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: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -700.735033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.735033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.735033 (E_RNA) where: Base-Base interactions energy: -480.998 where: short stacking energy: -207.195 Base-Backbone interact. energy: -0.897 local terms energy: -218.840320 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -34.337 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: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -559.414003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.414003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.414003 (E_RNA) where: Base-Base interactions energy: -350.640 where: short stacking energy: -148.659 Base-Backbone interact. energy: -1.917 local terms energy: -206.856310 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -40.236 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: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -468.822772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.822772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.822772 (E_RNA) where: Base-Base interactions energy: -293.058 where: short stacking energy: -136.656 Base-Backbone interact. energy: 0.259 local terms energy: -176.023900 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -21.459 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: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -526.207760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.207760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.207760 (E_RNA) where: Base-Base interactions energy: -347.777 where: short stacking energy: -161.682 Base-Backbone interact. energy: 1.094 local terms energy: -179.525367 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -39.630 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: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -229.522452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.522452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.522452 (E_RNA) where: Base-Base interactions energy: -71.471 where: short stacking energy: -70.583 Base-Backbone interact. energy: -0.102 local terms energy: -157.949492 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -7.664 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: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -887.652058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.652058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.652058 (E_RNA) where: Base-Base interactions energy: -609.917 where: short stacking energy: -262.811 Base-Backbone interact. energy: -0.858 local terms energy: -276.876658 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -80.467 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: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -847.356241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.356241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.356241 (E_RNA) where: Base-Base interactions energy: -574.639 where: short stacking energy: -238.706 Base-Backbone interact. energy: -1.244 local terms energy: -271.472837 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -40.778 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: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -814.178018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.178018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.178018 (E_RNA) where: Base-Base interactions energy: -561.503 where: short stacking energy: -244.252 Base-Backbone interact. energy: -0.156 local terms energy: -252.519127 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -73.560 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: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -793.800765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.800765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.800765 (E_RNA) where: Base-Base interactions energy: -535.429 where: short stacking energy: -227.507 Base-Backbone interact. energy: -0.517 local terms energy: -257.854798 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -77.772 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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -768.197500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.197500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.197500 (E_RNA) where: Base-Base interactions energy: -528.414 where: short stacking energy: -224.755 Base-Backbone interact. energy: -0.642 local terms energy: -239.140762 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -64.660 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: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -670.683050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.683050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.683050 (E_RNA) where: Base-Base interactions energy: -434.619 where: short stacking energy: -204.926 Base-Backbone interact. energy: 2.508 local terms energy: -238.571936 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -54.216 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: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -563.383832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.383832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.383832 (E_RNA) where: Base-Base interactions energy: -371.325 where: short stacking energy: -151.223 Base-Backbone interact. energy: -1.710 local terms energy: -190.349298 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -33.552 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: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -436.488134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.488134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.488134 (E_RNA) where: Base-Base interactions energy: -252.050 where: short stacking energy: -118.597 Base-Backbone interact. energy: 1.130 local terms energy: -185.568082 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -23.074 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: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -548.298196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.298196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.298196 (E_RNA) where: Base-Base interactions energy: -355.491 where: short stacking energy: -153.180 Base-Backbone interact. energy: -0.234 local terms energy: -192.573396 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -31.909 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: 474 Temperature: 1.350000 Total energy: -308.685438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.685438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.685438 (E_RNA) where: Base-Base interactions energy: -163.417 where: short stacking energy: -98.300 Base-Backbone interact. energy: -0.192 local terms energy: -145.076103 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -0.553 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: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -879.020686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.020686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.020686 (E_RNA) where: Base-Base interactions energy: -608.448 where: short stacking energy: -249.775 Base-Backbone interact. energy: -1.013 local terms energy: -269.560275 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -53.752 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -75.220 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: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -843.667720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.667720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.667720 (E_RNA) where: Base-Base interactions energy: -585.006 where: short stacking energy: -247.781 Base-Backbone interact. energy: -0.999 local terms energy: -257.662216 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -70.368 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: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -795.284115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.284115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.284115 (E_RNA) where: Base-Base interactions energy: -545.663 where: short stacking energy: -238.969 Base-Backbone interact. energy: -0.747 local terms energy: -248.874200 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -65.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -790.466916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.466916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.466916 (E_RNA) where: Base-Base interactions energy: -544.460 where: short stacking energy: -248.119 Base-Backbone interact. energy: -1.657 local terms energy: -244.350411 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -68.995 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: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -763.171457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.171457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.171457 (E_RNA) where: Base-Base interactions energy: -529.008 where: short stacking energy: -229.518 Base-Backbone interact. energy: -0.447 local terms energy: -233.715828 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -64.104 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: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -656.913749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.913749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.913749 (E_RNA) where: Base-Base interactions energy: -452.009 where: short stacking energy: -211.157 Base-Backbone interact. energy: -0.723 local terms energy: -204.180913 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -53.489 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: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -567.183096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.183096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.183096 (E_RNA) where: Base-Base interactions energy: -366.521 where: short stacking energy: -175.306 Base-Backbone interact. energy: -1.435 local terms energy: -199.227405 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -46.420 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: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -556.206052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.206052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.206052 (E_RNA) where: Base-Base interactions energy: -361.249 where: short stacking energy: -165.677 Base-Backbone interact. energy: -2.224 local terms energy: -192.733508 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -34.509 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: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -461.799468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.799468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.799468 (E_RNA) where: Base-Base interactions energy: -279.494 where: short stacking energy: -130.554 Base-Backbone interact. energy: 1.009 local terms energy: -183.315223 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -26.139 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: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -311.394926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.394926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.394926 (E_RNA) where: Base-Base interactions energy: -165.984 where: short stacking energy: -93.493 Base-Backbone interact. energy: 1.329 local terms energy: -146.740620 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -11.577 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: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -882.975465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.975465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.975465 (E_RNA) where: Base-Base interactions energy: -616.401 where: short stacking energy: -255.334 Base-Backbone interact. energy: 0.176 local terms energy: -266.750049 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -32.325 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: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -852.962635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.962635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.962635 (E_RNA) where: Base-Base interactions energy: -583.873 where: short stacking energy: -247.972 Base-Backbone interact. energy: -2.133 local terms energy: -266.956462 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -55.638 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -74.837 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: 3, replica: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -799.068899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.068899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.068899 (E_RNA) where: Base-Base interactions energy: -542.437 where: short stacking energy: -224.175 Base-Backbone interact. energy: 1.092 local terms energy: -257.723928 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -42.056 tors. eta vs tors. theta energy: -71.538 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: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -764.158580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.158580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.158580 (E_RNA) where: Base-Base interactions energy: -537.894 where: short stacking energy: -231.798 Base-Backbone interact. energy: -0.739 local terms energy: -225.524737 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -67.595 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: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -731.373189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.373189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.373189 (E_RNA) where: Base-Base interactions energy: -511.989 where: short stacking energy: -220.277 Base-Backbone interact. energy: 0.127 local terms energy: -219.511335 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -56.631 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: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -670.005857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.005857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.005857 (E_RNA) where: Base-Base interactions energy: -448.540 where: short stacking energy: -196.333 Base-Backbone interact. energy: -2.189 local terms energy: -219.276427 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -53.308 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: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -551.063204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.063204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.063204 (E_RNA) where: Base-Base interactions energy: -356.581 where: short stacking energy: -174.015 Base-Backbone interact. energy: -0.900 local terms energy: -193.582719 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -34.643 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: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -558.707998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.707998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.707998 (E_RNA) where: Base-Base interactions energy: -366.289 where: short stacking energy: -166.786 Base-Backbone interact. energy: -2.017 local terms energy: -190.401858 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -35.348 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: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -440.111297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.111297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.111297 (E_RNA) where: Base-Base interactions energy: -276.810 where: short stacking energy: -119.192 Base-Backbone interact. energy: -2.013 local terms energy: -161.287413 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -20.400 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: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -337.226404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.226404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.226404 (E_RNA) where: Base-Base interactions energy: -171.560 where: short stacking energy: -94.749 Base-Backbone interact. energy: -1.924 local terms energy: -163.741821 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -45.905 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -10.801 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: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -876.179847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.179847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.179847 (E_RNA) where: Base-Base interactions energy: -624.827 where: short stacking energy: -269.207 Base-Backbone interact. energy: 0.031 local terms energy: -251.384255 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -38.916 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: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -850.021812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.021812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.021812 (E_RNA) where: Base-Base interactions energy: -594.795 where: short stacking energy: -250.816 Base-Backbone interact. energy: -0.518 local terms energy: -254.708688 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -72.517 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: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -820.418718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.418718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.418718 (E_RNA) where: Base-Base interactions energy: -572.861 where: short stacking energy: -254.562 Base-Backbone interact. energy: -0.697 local terms energy: -246.861235 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -52.132 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -75.201 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: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -766.216217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.216217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.216217 (E_RNA) where: Base-Base interactions energy: -525.210 where: short stacking energy: -221.341 Base-Backbone interact. energy: -0.868 local terms energy: -240.138906 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -35.785 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: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -722.883503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.883503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.883503 (E_RNA) where: Base-Base interactions energy: -506.718 where: short stacking energy: -205.376 Base-Backbone interact. energy: -1.273 local terms energy: -214.892588 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -61.644 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: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -666.306706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.306706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.306706 (E_RNA) where: Base-Base interactions energy: -452.271 where: short stacking energy: -203.569 Base-Backbone interact. energy: -0.765 local terms energy: -213.270938 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -56.725 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: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -586.532841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.532841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.532841 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -169.294 Base-Backbone interact. energy: 0.146 local terms energy: -191.844254 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -36.056 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: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -542.055030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.055030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.055030 (E_RNA) where: Base-Base interactions energy: -371.345 where: short stacking energy: -154.255 Base-Backbone interact. energy: -2.173 local terms energy: -168.537336 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -36.929 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: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -445.195139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.195139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.195139 (E_RNA) where: Base-Base interactions energy: -270.884 where: short stacking energy: -124.092 Base-Backbone interact. energy: 1.479 local terms energy: -175.789759 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -20.703 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: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -324.632373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.632373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.632373 (E_RNA) where: Base-Base interactions energy: -181.234 where: short stacking energy: -82.067 Base-Backbone interact. energy: -0.493 local terms energy: -142.905204 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -1.336 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: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -860.425851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.425851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.425851 (E_RNA) where: Base-Base interactions energy: -602.133 where: short stacking energy: -244.185 Base-Backbone interact. energy: -0.508 local terms energy: -257.785694 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -70.183 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: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -863.037872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.037872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.037872 (E_RNA) where: Base-Base interactions energy: -602.490 where: short stacking energy: -241.469 Base-Backbone interact. energy: -2.000 local terms energy: -258.547655 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -72.818 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: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -820.358634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.358634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.358634 (E_RNA) where: Base-Base interactions energy: -569.188 where: short stacking energy: -239.242 Base-Backbone interact. energy: -0.358 local terms energy: -250.812468 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -72.294 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: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -786.987223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.987223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.987223 (E_RNA) where: Base-Base interactions energy: -536.864 where: short stacking energy: -245.897 Base-Backbone interact. energy: -1.691 local terms energy: -248.432933 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -75.182 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: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -707.497722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.497722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.497722 (E_RNA) where: Base-Base interactions energy: -498.712 where: short stacking energy: -205.444 Base-Backbone interact. energy: -2.380 local terms energy: -206.406137 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.879 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: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -652.151987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.151987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.151987 (E_RNA) where: Base-Base interactions energy: -415.783 where: short stacking energy: -199.050 Base-Backbone interact. energy: -0.445 local terms energy: -235.924535 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -50.477 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: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -603.576667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.576667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.576667 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -177.775 Base-Backbone interact. energy: -0.733 local terms energy: -197.872041 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -51.873 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: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -518.191928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.191928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.191928 (E_RNA) where: Base-Base interactions energy: -337.059 where: short stacking energy: -152.495 Base-Backbone interact. energy: 0.231 local terms energy: -181.363646 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -25.697 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: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -334.820214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.820214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.820214 (E_RNA) where: Base-Base interactions energy: -178.048 where: short stacking energy: -88.911 Base-Backbone interact. energy: -0.571 local terms energy: -156.201029 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -6.361 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: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -409.223600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.223600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.223600 (E_RNA) where: Base-Base interactions energy: -254.563 where: short stacking energy: -104.887 Base-Backbone interact. energy: -0.349 local terms energy: -154.311473 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -10.471 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: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -861.574374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.574374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.574374 (E_RNA) where: Base-Base interactions energy: -598.158 where: short stacking energy: -254.214 Base-Backbone interact. energy: -1.801 local terms energy: -261.615200 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -73.902 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: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -861.940337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.940337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.940337 (E_RNA) where: Base-Base interactions energy: -594.212 where: short stacking energy: -262.243 Base-Backbone interact. energy: -0.221 local terms energy: -267.507344 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -78.084 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: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -814.275074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.275074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.275074 (E_RNA) where: Base-Base interactions energy: -564.022 where: short stacking energy: -228.847 Base-Backbone interact. energy: -1.173 local terms energy: -249.080169 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -40.534 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: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -796.818696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.818696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.818696 (E_RNA) where: Base-Base interactions energy: -542.580 where: short stacking energy: -249.470 Base-Backbone interact. energy: -1.166 local terms energy: -253.073191 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -67.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -742.349290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.349290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.349290 (E_RNA) where: Base-Base interactions energy: -514.665 where: short stacking energy: -212.781 Base-Backbone interact. energy: -1.124 local terms energy: -226.560311 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -59.826 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: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -641.425644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.425644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.425644 (E_RNA) where: Base-Base interactions energy: -432.499 where: short stacking energy: -189.091 Base-Backbone interact. energy: -1.763 local terms energy: -207.163002 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -50.334 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: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -597.204920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.204920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.204920 (E_RNA) where: Base-Base interactions energy: -411.040 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.312 local terms energy: -185.852639 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -39.475 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: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -499.877589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.877589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.877589 (E_RNA) where: Base-Base interactions energy: -336.640 where: short stacking energy: -136.156 Base-Backbone interact. energy: -0.939 local terms energy: -162.298457 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -22.372 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: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -349.335372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.335372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.335372 (E_RNA) where: Base-Base interactions energy: -194.289 where: short stacking energy: -100.593 Base-Backbone interact. energy: 0.425 local terms energy: -155.471335 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -11.273 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: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -393.856353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.856353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.856353 (E_RNA) where: Base-Base interactions energy: -229.590 where: short stacking energy: -104.229 Base-Backbone interact. energy: 2.594 local terms energy: -166.860179 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -15.725 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: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -865.362252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.362252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.362252 (E_RNA) where: Base-Base interactions energy: -597.346 where: short stacking energy: -250.244 Base-Backbone interact. energy: -2.334 local terms energy: -265.682629 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -56.797 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -75.538 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: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -865.574603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.574603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.574603 (E_RNA) where: Base-Base interactions energy: -597.052 where: short stacking energy: -249.671 Base-Backbone interact. energy: -3.374 local terms energy: -265.148512 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -76.327 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: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -815.354448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.354448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.354448 (E_RNA) where: Base-Base interactions energy: -559.381 where: short stacking energy: -234.079 Base-Backbone interact. energy: -1.771 local terms energy: -254.202406 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -70.456 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: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -787.252026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.252026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.252026 (E_RNA) where: Base-Base interactions energy: -543.816 where: short stacking energy: -233.492 Base-Backbone interact. energy: -1.089 local terms energy: -242.347363 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -57.892 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -63.426 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: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -760.571670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.571670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.571670 (E_RNA) where: Base-Base interactions energy: -509.722 where: short stacking energy: -226.706 Base-Backbone interact. energy: -1.233 local terms energy: -249.616742 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -71.631 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: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -655.844655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.844655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.844655 (E_RNA) where: Base-Base interactions energy: -435.213 where: short stacking energy: -190.682 Base-Backbone interact. energy: -0.056 local terms energy: -220.575047 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -50.950 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: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -600.081854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.081854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.081854 (E_RNA) where: Base-Base interactions energy: -398.221 where: short stacking energy: -193.073 Base-Backbone interact. energy: 1.587 local terms energy: -203.446993 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -45.247 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: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -524.909610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.909610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.909610 (E_RNA) where: Base-Base interactions energy: -337.800 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.504 local terms energy: -186.605333 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -39.104 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: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -419.311119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.311119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.311119 (E_RNA) where: Base-Base interactions energy: -276.378 where: short stacking energy: -132.192 Base-Backbone interact. energy: 0.514 local terms energy: -143.447794 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -25.846 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: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -331.232236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.232236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.232236 (E_RNA) where: Base-Base interactions energy: -186.520 where: short stacking energy: -99.449 Base-Backbone interact. energy: -1.531 local terms energy: -143.180638 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -5.843 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: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -867.460983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.460983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.460983 (E_RNA) where: Base-Base interactions energy: -600.616 where: short stacking energy: -248.873 Base-Backbone interact. energy: -3.740 local terms energy: -263.104499 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -69.715 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: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -870.314185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.314185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.314185 (E_RNA) where: Base-Base interactions energy: -610.633 where: short stacking energy: -256.975 Base-Backbone interact. energy: -2.007 local terms energy: -257.674390 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -75.328 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: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -797.236802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.236802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.236802 (E_RNA) where: Base-Base interactions energy: -546.902 where: short stacking energy: -239.509 Base-Backbone interact. energy: -0.537 local terms energy: -249.798344 where: bonds (distance) C4'-P energy: -52.355 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -65.870 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: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -758.432527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.432527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.432527 (E_RNA) where: Base-Base interactions energy: -527.152 where: short stacking energy: -236.058 Base-Backbone interact. energy: -1.752 local terms energy: -229.528674 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -71.438 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: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -752.768302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.768302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.768302 (E_RNA) where: Base-Base interactions energy: -508.800 where: short stacking energy: -237.608 Base-Backbone interact. energy: -0.839 local terms energy: -243.129661 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -67.114 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: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -671.336374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.336374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.336374 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -197.112 Base-Backbone interact. energy: -1.265 local terms energy: -234.606626 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -57.275 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: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -596.552591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.552591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.552591 (E_RNA) where: Base-Base interactions energy: -417.481 where: short stacking energy: -168.835 Base-Backbone interact. energy: 0.375 local terms energy: -179.446558 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -37.912 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: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -524.164314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.164314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.164314 (E_RNA) where: Base-Base interactions energy: -344.172 where: short stacking energy: -150.617 Base-Backbone interact. energy: -1.139 local terms energy: -178.853042 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -32.162 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: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -422.868552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.868552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.868552 (E_RNA) where: Base-Base interactions energy: -259.335 where: short stacking energy: -138.560 Base-Backbone interact. energy: 0.801 local terms energy: -164.334707 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -22.441 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: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -326.308853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.308853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.308853 (E_RNA) where: Base-Base interactions energy: -196.424 where: short stacking energy: -109.482 Base-Backbone interact. energy: -0.633 local terms energy: -129.252474 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -46.423 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -3.016 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: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -891.934986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.934986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.934986 (E_RNA) where: Base-Base interactions energy: -637.010 where: short stacking energy: -267.487 Base-Backbone interact. energy: -2.336 local terms energy: -252.588299 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -52.512 flat angles P-C4'-P energy: -34.491 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: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -838.346705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.346705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.346705 (E_RNA) where: Base-Base interactions energy: -581.050 where: short stacking energy: -243.583 Base-Backbone interact. energy: -1.437 local terms energy: -255.859530 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -32.629 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: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -781.584383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.584383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.584383 (E_RNA) where: Base-Base interactions energy: -524.439 where: short stacking energy: -237.224 Base-Backbone interact. energy: 0.651 local terms energy: -257.796276 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -66.208 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: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -816.790881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.790881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.790881 (E_RNA) where: Base-Base interactions energy: -563.235 where: short stacking energy: -238.347 Base-Backbone interact. energy: 0.744 local terms energy: -254.299413 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -75.058 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: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -744.068821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.068821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.068821 (E_RNA) where: Base-Base interactions energy: -512.814 where: short stacking energy: -206.887 Base-Backbone interact. energy: -0.497 local terms energy: -230.758058 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -38.784 tors. eta vs tors. theta energy: -55.968 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: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -644.517695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.517695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.517695 (E_RNA) where: Base-Base interactions energy: -444.787 where: short stacking energy: -206.996 Base-Backbone interact. energy: 0.514 local terms energy: -200.244845 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -29.668 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: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -578.875158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.875158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875158 (E_RNA) where: Base-Base interactions energy: -393.467 where: short stacking energy: -176.087 Base-Backbone interact. energy: 2.626 local terms energy: -188.034256 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -39.172 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: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -550.522555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.522555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.522555 (E_RNA) where: Base-Base interactions energy: -350.913 where: short stacking energy: -160.500 Base-Backbone interact. energy: -1.666 local terms energy: -197.943282 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -39.490 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: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -457.951733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.951733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.951733 (E_RNA) where: Base-Base interactions energy: -290.860 where: short stacking energy: -139.467 Base-Backbone interact. energy: 0.014 local terms energy: -167.104846 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -31.119 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: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -333.494718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.494718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.494718 (E_RNA) where: Base-Base interactions energy: -172.316 where: short stacking energy: -98.982 Base-Backbone interact. energy: 0.481 local terms energy: -161.660164 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -11.010 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: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -868.131278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.131278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.131278 (E_RNA) where: Base-Base interactions energy: -599.752 where: short stacking energy: -262.225 Base-Backbone interact. energy: -1.236 local terms energy: -267.143306 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -76.390 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: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -836.256066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.256066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.256066 (E_RNA) where: Base-Base interactions energy: -563.458 where: short stacking energy: -234.377 Base-Backbone interact. energy: 0.861 local terms energy: -273.659096 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -52.566 flat angles C4'-P-C4' energy: -59.018 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -69.713 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: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -771.392733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.392733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.392733 (E_RNA) where: Base-Base interactions energy: -530.032 where: short stacking energy: -227.165 Base-Backbone interact. energy: -0.590 local terms energy: -240.770565 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -35.458 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -817.509719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.509719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.509719 (E_RNA) where: Base-Base interactions energy: -554.063 where: short stacking energy: -254.884 Base-Backbone interact. energy: -0.471 local terms energy: -262.974920 where: bonds (distance) C4'-P energy: -54.917 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -74.191 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: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -750.092506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.092506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.092506 (E_RNA) where: Base-Base interactions energy: -524.168 where: short stacking energy: -223.510 Base-Backbone interact. energy: -1.657 local terms energy: -224.267955 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -66.014 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: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -682.446931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.446931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.446931 (E_RNA) where: Base-Base interactions energy: -449.393 where: short stacking energy: -195.626 Base-Backbone interact. energy: -0.864 local terms energy: -232.189831 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -30.604 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: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -593.852450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.852450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852450 (E_RNA) where: Base-Base interactions energy: -415.873 where: short stacking energy: -180.837 Base-Backbone interact. energy: 0.362 local terms energy: -178.341374 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -39.940 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: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -532.714097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.714097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.714097 (E_RNA) where: Base-Base interactions energy: -349.060 where: short stacking energy: -144.223 Base-Backbone interact. energy: -0.486 local terms energy: -183.168340 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -31.672 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: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -452.808622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.808622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.808622 (E_RNA) where: Base-Base interactions energy: -299.121 where: short stacking energy: -135.788 Base-Backbone interact. energy: 5.605 local terms energy: -159.292200 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -30.743 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: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -316.660528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.660528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.660528 (E_RNA) where: Base-Base interactions energy: -178.121 where: short stacking energy: -103.853 Base-Backbone interact. energy: 0.624 local terms energy: -139.163749 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -6.070 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: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -879.575593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.575593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.575593 (E_RNA) where: Base-Base interactions energy: -607.016 where: short stacking energy: -243.329 Base-Backbone interact. energy: 0.424 local terms energy: -272.983995 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -55.672 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -76.579 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: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -849.359283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.359283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.359283 (E_RNA) where: Base-Base interactions energy: -587.045 where: short stacking energy: -243.829 Base-Backbone interact. energy: -0.382 local terms energy: -261.932713 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -56.546 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -65.043 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: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -812.982106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.982106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.982106 (E_RNA) where: Base-Base interactions energy: -544.213 where: short stacking energy: -247.824 Base-Backbone interact. energy: -0.433 local terms energy: -268.336290 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -75.039 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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -765.127509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.127509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.127509 (E_RNA) where: Base-Base interactions energy: -516.948 where: short stacking energy: -224.999 Base-Backbone interact. energy: 3.078 local terms energy: -251.257187 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -72.163 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: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -785.874131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.874131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.874131 (E_RNA) where: Base-Base interactions energy: -539.729 where: short stacking energy: -234.815 Base-Backbone interact. energy: -0.165 local terms energy: -245.980057 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -25.576 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: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -663.914356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.914356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.914356 (E_RNA) where: Base-Base interactions energy: -449.305 where: short stacking energy: -203.372 Base-Backbone interact. energy: -1.478 local terms energy: -213.131249 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -51.809 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: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -570.569886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.569886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.569886 (E_RNA) where: Base-Base interactions energy: -365.202 where: short stacking energy: -162.268 Base-Backbone interact. energy: -2.070 local terms energy: -203.297956 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -45.016 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -35.330 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: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -564.144235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.144235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.144235 (E_RNA) where: Base-Base interactions energy: -382.704 where: short stacking energy: -154.368 Base-Backbone interact. energy: -1.527 local terms energy: -179.913486 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -20.781 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: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -478.098546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.098546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.098546 (E_RNA) where: Base-Base interactions energy: -302.772 where: short stacking energy: -138.050 Base-Backbone interact. energy: 0.846 local terms energy: -176.172253 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -27.492 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: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -308.036860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.036860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.036860 (E_RNA) where: Base-Base interactions energy: -152.766 where: short stacking energy: -83.762 Base-Backbone interact. energy: -0.472 local terms energy: -154.798667 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -45.081 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -4.880 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: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -879.970204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.970204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.970204 (E_RNA) where: Base-Base interactions energy: -620.342 where: short stacking energy: -257.126 Base-Backbone interact. energy: -0.471 local terms energy: -259.157410 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -74.318 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: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -841.710206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.710206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.710206 (E_RNA) where: Base-Base interactions energy: -593.254 where: short stacking energy: -243.324 Base-Backbone interact. energy: 0.315 local terms energy: -248.770588 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -71.053 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: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -805.192806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.192806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.192806 (E_RNA) where: Base-Base interactions energy: -546.150 where: short stacking energy: -231.827 Base-Backbone interact. energy: -0.308 local terms energy: -258.734993 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -68.018 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: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -782.145940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.145940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.145940 (E_RNA) where: Base-Base interactions energy: -541.229 where: short stacking energy: -241.548 Base-Backbone interact. energy: -0.930 local terms energy: -239.986525 where: bonds (distance) C4'-P energy: -57.247 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -60.863 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: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -780.858233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.858233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.858233 (E_RNA) where: Base-Base interactions energy: -546.406 where: short stacking energy: -249.810 Base-Backbone interact. energy: -0.576 local terms energy: -233.876406 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -53.551 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -70.155 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: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -681.391320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.391320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.391320 (E_RNA) where: Base-Base interactions energy: -453.569 where: short stacking energy: -214.803 Base-Backbone interact. energy: -1.287 local terms energy: -226.534915 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -41.432 tors. eta vs tors. theta energy: -54.996 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: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -539.720310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.720310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.720310 (E_RNA) where: Base-Base interactions energy: -360.341 where: short stacking energy: -144.829 Base-Backbone interact. energy: 1.207 local terms energy: -180.586207 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -29.938 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: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -563.404858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.404858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.404858 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -176.436 Base-Backbone interact. energy: 3.024 local terms energy: -168.409220 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -37.715 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: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -463.609871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.609871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.609871 (E_RNA) where: Base-Base interactions energy: -301.249 where: short stacking energy: -145.923 Base-Backbone interact. energy: -0.398 local terms energy: -161.962956 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -27.624 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: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -306.404803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.404803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.404803 (E_RNA) where: Base-Base interactions energy: -157.341 where: short stacking energy: -82.375 Base-Backbone interact. energy: 2.604 local terms energy: -151.667997 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -7.563 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: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -879.907198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.907198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.907198 (E_RNA) where: Base-Base interactions energy: -606.387 where: short stacking energy: -252.651 Base-Backbone interact. energy: -0.713 local terms energy: -272.808068 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -58.765 flat angles P-C4'-P energy: -41.526 tors. eta vs tors. theta energy: -76.864 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: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -852.105114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.105114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.105114 (E_RNA) where: Base-Base interactions energy: -598.803 where: short stacking energy: -258.666 Base-Backbone interact. energy: -0.857 local terms energy: -252.445149 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -72.852 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: 4 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -815.319362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.319362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.319362 (E_RNA) where: Base-Base interactions energy: -563.237 where: short stacking energy: -240.417 Base-Backbone interact. energy: -0.458 local terms energy: -251.624663 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -69.296 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: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -769.712996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.712996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.712996 (E_RNA) where: Base-Base interactions energy: -531.578 where: short stacking energy: -231.766 Base-Backbone interact. energy: -1.216 local terms energy: -236.918604 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -64.749 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: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -771.835098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.835098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.835098 (E_RNA) where: Base-Base interactions energy: -536.772 where: short stacking energy: -232.890 Base-Backbone interact. energy: -1.766 local terms energy: -233.297243 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -67.912 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: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -681.543689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.543689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.543689 (E_RNA) where: Base-Base interactions energy: -462.754 where: short stacking energy: -209.843 Base-Backbone interact. energy: -0.817 local terms energy: -217.972089 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -60.378 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: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -592.803815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.803815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.803815 (E_RNA) where: Base-Base interactions energy: -399.657 where: short stacking energy: -186.087 Base-Backbone interact. energy: 0.181 local terms energy: -193.328106 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -40.319 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: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -542.758773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.758773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.758773 (E_RNA) where: Base-Base interactions energy: -356.515 where: short stacking energy: -155.301 Base-Backbone interact. energy: 1.129 local terms energy: -187.373606 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -33.103 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: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -471.295114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.295114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.295114 (E_RNA) where: Base-Base interactions energy: -298.561 where: short stacking energy: -141.784 Base-Backbone interact. energy: -0.195 local terms energy: -172.538927 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -33.458 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: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -333.345838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.345838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.345838 (E_RNA) where: Base-Base interactions energy: -178.739 where: short stacking energy: -91.824 Base-Backbone interact. energy: -1.078 local terms energy: -153.528945 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -6.668 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: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -872.487985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.487985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.487985 (E_RNA) where: Base-Base interactions energy: -615.644 where: short stacking energy: -252.117 Base-Backbone interact. energy: -1.118 local terms energy: -255.725629 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -70.585 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: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -851.878240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.878240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.878240 (E_RNA) where: Base-Base interactions energy: -592.814 where: short stacking energy: -251.129 Base-Backbone interact. energy: 1.154 local terms energy: -260.218320 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -74.043 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: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -796.293004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.293004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.293004 (E_RNA) where: Base-Base interactions energy: -538.577 where: short stacking energy: -239.080 Base-Backbone interact. energy: -0.489 local terms energy: -257.227798 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -69.453 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: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -789.522911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.522911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.522911 (E_RNA) where: Base-Base interactions energy: -542.432 where: short stacking energy: -242.508 Base-Backbone interact. energy: 3.386 local terms energy: -250.477460 where: bonds (distance) C4'-P energy: -52.364 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -29.441 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: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -746.338184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.338184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.338184 (E_RNA) where: Base-Base interactions energy: -502.904 where: short stacking energy: -226.290 Base-Backbone interact. energy: -1.454 local terms energy: -241.980838 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -65.804 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: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -657.401843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.401843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.401843 (E_RNA) where: Base-Base interactions energy: -429.758 where: short stacking energy: -190.725 Base-Backbone interact. energy: -1.163 local terms energy: -226.480434 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -52.696 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: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -602.034042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.034042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.034042 (E_RNA) where: Base-Base interactions energy: -408.021 where: short stacking energy: -175.006 Base-Backbone interact. energy: 3.525 local terms energy: -197.538145 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -44.034 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -45.470 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: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -551.623592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.623592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.623592 (E_RNA) where: Base-Base interactions energy: -349.941 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.674 local terms energy: -201.008806 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -42.000 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: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -448.090292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.090292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.090292 (E_RNA) where: Base-Base interactions energy: -270.879 where: short stacking energy: -128.944 Base-Backbone interact. energy: -0.755 local terms energy: -176.455889 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -18.883 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: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -325.360001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.360001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.360001 (E_RNA) where: Base-Base interactions energy: -174.817 where: short stacking energy: -90.703 Base-Backbone interact. energy: -0.817 local terms energy: -149.726330 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: 0.169 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: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -878.799720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.799720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.799720 (E_RNA) where: Base-Base interactions energy: -608.325 where: short stacking energy: -249.498 Base-Backbone interact. energy: -0.698 local terms energy: -269.776061 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -76.284 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: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -849.504514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.504514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.504514 (E_RNA) where: Base-Base interactions energy: -596.760 where: short stacking energy: -245.613 Base-Backbone interact. energy: -0.338 local terms energy: -252.405787 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -76.039 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: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -801.039004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.039004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.039004 (E_RNA) where: Base-Base interactions energy: -549.175 where: short stacking energy: -233.298 Base-Backbone interact. energy: -1.952 local terms energy: -249.912219 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -69.877 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: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -781.646943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.646943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.646943 (E_RNA) where: Base-Base interactions energy: -530.033 where: short stacking energy: -235.375 Base-Backbone interact. energy: -0.460 local terms energy: -251.153595 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -64.583 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: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -761.666066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.666066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.666066 (E_RNA) where: Base-Base interactions energy: -521.674 where: short stacking energy: -232.196 Base-Backbone interact. energy: -1.144 local terms energy: -238.848014 where: bonds (distance) C4'-P energy: -47.243 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -65.828 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: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -682.626302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.626302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.626302 (E_RNA) where: Base-Base interactions energy: -463.577 where: short stacking energy: -223.218 Base-Backbone interact. energy: 0.102 local terms energy: -219.150489 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -58.201 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: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -580.749969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.749969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.749969 (E_RNA) where: Base-Base interactions energy: -393.465 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.369 local terms energy: -186.915975 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -36.673 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: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -506.701760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.701760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.701760 (E_RNA) where: Base-Base interactions energy: -317.467 where: short stacking energy: -138.366 Base-Backbone interact. energy: -1.761 local terms energy: -187.473548 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -32.170 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: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -459.148957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.148957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.148957 (E_RNA) where: Base-Base interactions energy: -267.966 where: short stacking energy: -123.472 Base-Backbone interact. energy: -1.551 local terms energy: -189.632322 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -30.747 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: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -339.167250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.167250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.167250 (E_RNA) where: Base-Base interactions energy: -187.061 where: short stacking energy: -108.046 Base-Backbone interact. energy: -1.048 local terms energy: -151.058194 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -6.550 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: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -872.468331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.468331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.468331 (E_RNA) where: Base-Base interactions energy: -608.650 where: short stacking energy: -253.210 Base-Backbone interact. energy: -2.764 local terms energy: -261.053828 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -43.017 tors. eta vs tors. theta energy: -75.293 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: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -864.016013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.016013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.016013 (E_RNA) where: Base-Base interactions energy: -594.771 where: short stacking energy: -241.403 Base-Backbone interact. energy: -2.039 local terms energy: -267.205491 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -72.818 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: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -787.131392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.131392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.131392 (E_RNA) where: Base-Base interactions energy: -545.398 where: short stacking energy: -246.579 Base-Backbone interact. energy: -0.939 local terms energy: -240.794835 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -69.630 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: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -792.313614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.313614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.313614 (E_RNA) where: Base-Base interactions energy: -555.557 where: short stacking energy: -231.512 Base-Backbone interact. energy: -0.458 local terms energy: -236.299305 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -62.664 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: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -752.586913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.586913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.586913 (E_RNA) where: Base-Base interactions energy: -519.115 where: short stacking energy: -230.220 Base-Backbone interact. energy: 0.847 local terms energy: -234.318967 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -65.783 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: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -657.911494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.911494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.911494 (E_RNA) where: Base-Base interactions energy: -448.244 where: short stacking energy: -210.754 Base-Backbone interact. energy: 1.515 local terms energy: -211.182712 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -56.179 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: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -566.542461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.542461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.542461 (E_RNA) where: Base-Base interactions energy: -367.308 where: short stacking energy: -155.278 Base-Backbone interact. energy: -0.318 local terms energy: -198.916656 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -24.755 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: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -473.102579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.102579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.102579 (E_RNA) where: Base-Base interactions energy: -300.616 where: short stacking energy: -133.637 Base-Backbone interact. energy: 0.231 local terms energy: -172.717734 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -20.154 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: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -473.424654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.424654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.424654 (E_RNA) where: Base-Base interactions energy: -295.269 where: short stacking energy: -130.965 Base-Backbone interact. energy: -0.875 local terms energy: -177.280425 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -17.718 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: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -310.144776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.144776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.144776 (E_RNA) where: Base-Base interactions energy: -161.536 where: short stacking energy: -80.274 Base-Backbone interact. energy: 0.958 local terms energy: -149.567053 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -9.194 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: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -869.993188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.993188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.993188 (E_RNA) where: Base-Base interactions energy: -602.203 where: short stacking energy: -258.810 Base-Backbone interact. energy: -2.159 local terms energy: -265.631707 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -44.214 tors. eta vs tors. theta energy: -69.588 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: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -863.783862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.783862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.783862 (E_RNA) where: Base-Base interactions energy: -608.021 where: short stacking energy: -246.031 Base-Backbone interact. energy: -0.657 local terms energy: -255.106201 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -53.562 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -72.814 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: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -803.826406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.826406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.826406 (E_RNA) where: Base-Base interactions energy: -572.088 where: short stacking energy: -256.902 Base-Backbone interact. energy: -0.740 local terms energy: -230.998435 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -65.890 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: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -798.536947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.536947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.536947 (E_RNA) where: Base-Base interactions energy: -556.798 where: short stacking energy: -238.574 Base-Backbone interact. energy: -1.011 local terms energy: -240.727879 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -68.936 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: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -777.161988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.161988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.161988 (E_RNA) where: Base-Base interactions energy: -528.254 where: short stacking energy: -230.703 Base-Backbone interact. energy: -0.168 local terms energy: -248.740396 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -72.220 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: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -676.865792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.865792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.865792 (E_RNA) where: Base-Base interactions energy: -451.735 where: short stacking energy: -208.370 Base-Backbone interact. energy: -0.390 local terms energy: -224.740553 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -55.009 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: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -520.165028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.165028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.165028 (E_RNA) where: Base-Base interactions energy: -311.763 where: short stacking energy: -155.228 Base-Backbone interact. energy: 0.578 local terms energy: -208.979979 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -42.450 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: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -545.202144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.202144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.202144 (E_RNA) where: Base-Base interactions energy: -358.650 where: short stacking energy: -144.248 Base-Backbone interact. energy: -1.142 local terms energy: -185.410542 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -29.755 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: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -506.036313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.036313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.036313 (E_RNA) where: Base-Base interactions energy: -334.996 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.391 local terms energy: -170.649447 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -35.207 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: 490 Temperature: 1.350000 Total energy: -309.997675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.997675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.997675 (E_RNA) where: Base-Base interactions energy: -159.930 where: short stacking energy: -78.211 Base-Backbone interact. energy: -0.477 local terms energy: -149.590289 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -40.379 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: 0.104 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: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -867.684026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.684026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.684026 (E_RNA) where: Base-Base interactions energy: -608.242 where: short stacking energy: -249.785 Base-Backbone interact. energy: -0.960 local terms energy: -258.481527 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -70.339 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: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -868.387001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.387001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.387001 (E_RNA) where: Base-Base interactions energy: -589.164 where: short stacking energy: -272.699 Base-Backbone interact. energy: 1.017 local terms energy: -280.239511 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -45.981 tors. eta vs tors. theta energy: -81.328 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: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -803.621107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.621107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.621107 (E_RNA) where: Base-Base interactions energy: -572.091 where: short stacking energy: -223.524 Base-Backbone interact. energy: -0.690 local terms energy: -230.839550 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -60.918 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: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -787.539546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.539546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.539546 (E_RNA) where: Base-Base interactions energy: -539.795 where: short stacking energy: -229.626 Base-Backbone interact. energy: -2.329 local terms energy: -245.415627 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -46.835 flat angles P-C4'-P energy: -40.341 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: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -760.436519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.436519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.436519 (E_RNA) where: Base-Base interactions energy: -519.470 where: short stacking energy: -222.023 Base-Backbone interact. energy: 2.152 local terms energy: -243.118904 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -37.576 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: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -671.114981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.114981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.114981 (E_RNA) where: Base-Base interactions energy: -453.851 where: short stacking energy: -218.002 Base-Backbone interact. energy: -1.505 local terms energy: -215.758531 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -54.019 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: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -519.503528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.503528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.503528 (E_RNA) where: Base-Base interactions energy: -335.826 where: short stacking energy: -161.544 Base-Backbone interact. energy: 0.758 local terms energy: -184.435639 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.000 (S_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: 491 Temperature: 1.250000 Total energy: -582.350465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.350465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.350465 (E_RNA) where: Base-Base interactions energy: -388.251 where: short stacking energy: -177.832 Base-Backbone interact. energy: -0.173 local terms energy: -193.926363 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -45.557 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: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -519.856652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.856652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.856652 (E_RNA) where: Base-Base interactions energy: -353.289 where: short stacking energy: -146.558 Base-Backbone interact. energy: 0.287 local terms energy: -166.854499 where: bonds (distance) C4'-P energy: -33.434 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -29.534 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: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -326.326013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.326013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.326013 (E_RNA) where: Base-Base interactions energy: -171.079 where: short stacking energy: -107.900 Base-Backbone interact. energy: 2.111 local terms energy: -157.358250 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -9.171 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: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -868.355272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.355272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.355272 (E_RNA) where: Base-Base interactions energy: -606.850 where: short stacking energy: -251.017 Base-Backbone interact. energy: -0.182 local terms energy: -261.323146 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -77.141 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: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -850.995585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.995585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.995585 (E_RNA) where: Base-Base interactions energy: -598.463 where: short stacking energy: -258.162 Base-Backbone interact. energy: -0.837 local terms energy: -251.695176 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -69.695 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: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -777.142203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.142203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.142203 (E_RNA) where: Base-Base interactions energy: -536.007 where: short stacking energy: -239.361 Base-Backbone interact. energy: -1.172 local terms energy: -239.963064 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -62.059 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: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -800.664567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.664567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.664567 (E_RNA) where: Base-Base interactions energy: -552.005 where: short stacking energy: -247.805 Base-Backbone interact. energy: -0.769 local terms energy: -247.890539 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -73.353 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: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -763.170879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.170879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.170879 (E_RNA) where: Base-Base interactions energy: -529.543 where: short stacking energy: -230.095 Base-Backbone interact. energy: -0.272 local terms energy: -233.355608 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -68.834 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: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -684.620117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.620117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.620117 (E_RNA) where: Base-Base interactions energy: -467.976 where: short stacking energy: -210.801 Base-Backbone interact. energy: 0.369 local terms energy: -217.013403 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -64.171 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: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -575.755420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.755420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.755420 (E_RNA) where: Base-Base interactions energy: -346.402 where: short stacking energy: -152.466 Base-Backbone interact. energy: -1.833 local terms energy: -227.520651 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -58.410 flat angles C4'-P-C4' energy: -54.784 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -37.302 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: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -484.977300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.977300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.977300 (E_RNA) where: Base-Base interactions energy: -297.892 where: short stacking energy: -133.114 Base-Backbone interact. energy: 1.672 local terms energy: -188.756940 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -23.044 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: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -482.475090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.475090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.475090 (E_RNA) where: Base-Base interactions energy: -307.605 where: short stacking energy: -135.078 Base-Backbone interact. energy: -0.042 local terms energy: -174.827591 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -28.507 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: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -322.333200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.333200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.333200 (E_RNA) where: Base-Base interactions energy: -154.047 where: short stacking energy: -89.289 Base-Backbone interact. energy: -1.671 local terms energy: -166.615289 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -11.759 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: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -886.941190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.941190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.941190 (E_RNA) where: Base-Base interactions energy: -626.462 where: short stacking energy: -265.536 Base-Backbone interact. energy: 1.363 local terms energy: -261.842004 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -49.994 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -78.563 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: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -855.218011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.218011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.218011 (E_RNA) where: Base-Base interactions energy: -608.549 where: short stacking energy: -260.919 Base-Backbone interact. energy: -1.372 local terms energy: -245.296424 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -70.157 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: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -780.947415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.947415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.947415 (E_RNA) where: Base-Base interactions energy: -527.493 where: short stacking energy: -249.954 Base-Backbone interact. energy: -1.360 local terms energy: -252.094629 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -37.933 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: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -801.137958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.137958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.137958 (E_RNA) where: Base-Base interactions energy: -549.889 where: short stacking energy: -232.161 Base-Backbone interact. energy: -1.462 local terms energy: -249.786935 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -48.242 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -71.616 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: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -767.019041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.019041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.019041 (E_RNA) where: Base-Base interactions energy: -529.735 where: short stacking energy: -217.343 Base-Backbone interact. energy: -2.369 local terms energy: -234.915447 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -70.941 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: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -654.714842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.714842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.714842 (E_RNA) where: Base-Base interactions energy: -429.541 where: short stacking energy: -187.203 Base-Backbone interact. energy: -1.178 local terms energy: -223.996060 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -33.687 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: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -566.427664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.427664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.427664 (E_RNA) where: Base-Base interactions energy: -376.046 where: short stacking energy: -169.994 Base-Backbone interact. energy: -1.902 local terms energy: -188.479626 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -36.442 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: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -548.281334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.281334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.281334 (E_RNA) where: Base-Base interactions energy: -352.076 where: short stacking energy: -165.741 Base-Backbone interact. energy: 1.152 local terms energy: -197.357312 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -34.111 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: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -481.882902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.882902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.882902 (E_RNA) where: Base-Base interactions energy: -310.612 where: short stacking energy: -145.708 Base-Backbone interact. energy: -0.622 local terms energy: -170.648906 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -26.296 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: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -310.837103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.837103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.837103 (E_RNA) where: Base-Base interactions energy: -182.371 where: short stacking energy: -109.368 Base-Backbone interact. energy: -0.273 local terms energy: -128.192551 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -27.815 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: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -886.022426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.022426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.022426 (E_RNA) where: Base-Base interactions energy: -619.799 where: short stacking energy: -252.096 Base-Backbone interact. energy: -0.399 local terms energy: -265.824522 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -59.511 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -75.385 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: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -841.509084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.509084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.509084 (E_RNA) where: Base-Base interactions energy: -581.199 where: short stacking energy: -241.472 Base-Backbone interact. energy: -1.269 local terms energy: -259.041155 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -71.034 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: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -801.361356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.361356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.361356 (E_RNA) where: Base-Base interactions energy: -554.293 where: short stacking energy: -244.962 Base-Backbone interact. energy: -0.413 local terms energy: -246.655149 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -71.777 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: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -774.457867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.457867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.457867 (E_RNA) where: Base-Base interactions energy: -535.627 where: short stacking energy: -227.196 Base-Backbone interact. energy: -0.665 local terms energy: -238.165959 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -53.854 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -68.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -756.736613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.736613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.736613 (E_RNA) where: Base-Base interactions energy: -536.224 where: short stacking energy: -248.768 Base-Backbone interact. energy: 0.046 local terms energy: -220.559158 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -69.527 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: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -664.224037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.224037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.224037 (E_RNA) where: Base-Base interactions energy: -437.243 where: short stacking energy: -192.026 Base-Backbone interact. energy: -0.214 local terms energy: -226.766958 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -55.327 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: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -558.628834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.628834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.628834 (E_RNA) where: Base-Base interactions energy: -368.482 where: short stacking energy: -152.378 Base-Backbone interact. energy: -0.821 local terms energy: -189.325606 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -32.992 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: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -551.032288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.032288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.032288 (E_RNA) where: Base-Base interactions energy: -353.749 where: short stacking energy: -146.528 Base-Backbone interact. energy: -0.395 local terms energy: -196.888850 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -31.897 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: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -513.817230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.817230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.817230 (E_RNA) where: Base-Base interactions energy: -346.267 where: short stacking energy: -155.870 Base-Backbone interact. energy: 0.478 local terms energy: -168.027770 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -47.146 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: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -311.138500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.138500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.138500 (E_RNA) where: Base-Base interactions energy: -154.025 where: short stacking energy: -84.562 Base-Backbone interact. energy: -0.658 local terms energy: -156.455618 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -6.167 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: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -892.500394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.500394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.500394 (E_RNA) where: Base-Base interactions energy: -634.354 where: short stacking energy: -255.526 Base-Backbone interact. energy: -1.078 local terms energy: -257.067646 where: bonds (distance) C4'-P energy: -57.008 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -70.603 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: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -861.396070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.396070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.396070 (E_RNA) where: Base-Base interactions energy: -591.794 where: short stacking energy: -253.000 Base-Backbone interact. energy: -0.780 local terms energy: -268.822377 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -63.149 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -79.279 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: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -815.169423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.169423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.169423 (E_RNA) where: Base-Base interactions energy: -565.013 where: short stacking energy: -244.838 Base-Backbone interact. energy: -0.161 local terms energy: -249.995219 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -63.714 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: 495 Temperature: 1.050000 Total energy: -798.612932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.612932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.612932 (E_RNA) where: Base-Base interactions energy: -553.450 where: short stacking energy: -239.394 Base-Backbone interact. energy: -0.748 local terms energy: -244.414843 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -75.811 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: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -769.643681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.643681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.643681 (E_RNA) where: Base-Base interactions energy: -525.372 where: short stacking energy: -217.221 Base-Backbone interact. energy: -1.499 local terms energy: -242.772711 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -62.193 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: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -661.941333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.941333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.941333 (E_RNA) where: Base-Base interactions energy: -444.936 where: short stacking energy: -204.572 Base-Backbone interact. energy: -0.446 local terms energy: -216.559304 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -55.529 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -55.354 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: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -608.352762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.352762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.352762 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -173.943 Base-Backbone interact. energy: -0.821 local terms energy: -202.990796 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -43.641 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: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -503.006130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.006130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.006130 (E_RNA) where: Base-Base interactions energy: -318.417 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.393 local terms energy: -184.196534 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -33.147 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: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -495.575227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.575227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.575227 (E_RNA) where: Base-Base interactions energy: -306.605 where: short stacking energy: -142.116 Base-Backbone interact. energy: 0.750 local terms energy: -189.720814 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -27.488 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: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -340.206500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.206500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.206500 (E_RNA) where: Base-Base interactions energy: -191.887 where: short stacking energy: -92.124 Base-Backbone interact. energy: 2.219 local terms energy: -150.538537 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -14.889 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: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -896.033345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.033345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.033345 (E_RNA) where: Base-Base interactions energy: -621.609 where: short stacking energy: -251.617 Base-Backbone interact. energy: -0.660 local terms energy: -273.763641 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -58.324 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -69.557 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: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -859.123944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.123944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.123944 (E_RNA) where: Base-Base interactions energy: -602.871 where: short stacking energy: -248.122 Base-Backbone interact. energy: -0.560 local terms energy: -255.693574 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -40.019 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: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -815.380433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.380433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.380433 (E_RNA) where: Base-Base interactions energy: -566.864 where: short stacking energy: -241.243 Base-Backbone interact. energy: -1.319 local terms energy: -247.197326 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -66.624 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: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -779.993797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.993797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.993797 (E_RNA) where: Base-Base interactions energy: -545.491 where: short stacking energy: -232.100 Base-Backbone interact. energy: -0.514 local terms energy: -233.988609 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -68.013 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: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -669.102081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.102081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.102081 (E_RNA) where: Base-Base interactions energy: -435.550 where: short stacking energy: -193.824 Base-Backbone interact. energy: 0.065 local terms energy: -233.616572 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -51.613 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: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -738.613524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.613524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.613524 (E_RNA) where: Base-Base interactions energy: -498.452 where: short stacking energy: -226.086 Base-Backbone interact. energy: -0.817 local terms energy: -239.344549 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -68.330 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: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -589.874532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.874532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.874532 (E_RNA) where: Base-Base interactions energy: -390.388 where: short stacking energy: -167.385 Base-Backbone interact. energy: -2.876 local terms energy: -196.610443 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -46.355 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: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -478.488251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.488251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.488251 (E_RNA) where: Base-Base interactions energy: -316.042 where: short stacking energy: -144.140 Base-Backbone interact. energy: -0.151 local terms energy: -162.295046 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -27.223 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: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -500.889422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.889422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.889422 (E_RNA) where: Base-Base interactions energy: -322.264 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.620 local terms energy: -178.004561 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -35.484 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: 496 Temperature: 1.350000 Total energy: -321.700041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.700041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.700041 (E_RNA) where: Base-Base interactions energy: -175.284 where: short stacking energy: -105.878 Base-Backbone interact. energy: 1.854 local terms energy: -148.269695 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -16.678 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: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -884.082335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.082335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.082335 (E_RNA) where: Base-Base interactions energy: -603.828 where: short stacking energy: -270.432 Base-Backbone interact. energy: -1.354 local terms energy: -278.900999 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -86.666 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: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -848.812495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.812495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.812495 (E_RNA) where: Base-Base interactions energy: -582.608 where: short stacking energy: -240.505 Base-Backbone interact. energy: -1.791 local terms energy: -264.414281 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -71.834 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: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -813.695989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.695989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.695989 (E_RNA) where: Base-Base interactions energy: -575.839 where: short stacking energy: -248.330 Base-Backbone interact. energy: -0.680 local terms energy: -237.176869 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -67.542 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: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -781.616115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.616115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.616115 (E_RNA) where: Base-Base interactions energy: -550.811 where: short stacking energy: -217.047 Base-Backbone interact. energy: 0.276 local terms energy: -231.081871 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -58.123 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: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -658.626638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.626638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.626638 (E_RNA) where: Base-Base interactions energy: -438.862 where: short stacking energy: -204.275 Base-Backbone interact. energy: -1.041 local terms energy: -218.723128 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -55.553 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: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -747.790985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.790985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.790985 (E_RNA) where: Base-Base interactions energy: -517.485 where: short stacking energy: -215.370 Base-Backbone interact. energy: -0.826 local terms energy: -229.480189 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -64.591 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: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -575.710253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.710253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.710253 (E_RNA) where: Base-Base interactions energy: -375.207 where: short stacking energy: -162.918 Base-Backbone interact. energy: -1.711 local terms energy: -198.791823 where: bonds (distance) C4'-P energy: -54.666 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -42.224 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: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -464.240979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.240979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.240979 (E_RNA) where: Base-Base interactions energy: -296.017 where: short stacking energy: -123.676 Base-Backbone interact. energy: -0.669 local terms energy: -167.554370 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -22.128 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: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -491.141110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.141110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.141110 (E_RNA) where: Base-Base interactions energy: -319.098 where: short stacking energy: -143.884 Base-Backbone interact. energy: 0.620 local terms energy: -172.663676 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -35.476 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: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -310.504934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.504934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.504934 (E_RNA) where: Base-Base interactions energy: -175.622 where: short stacking energy: -104.985 Base-Backbone interact. energy: -1.154 local terms energy: -133.729155 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -0.394 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: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -883.275421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.275421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.275421 (E_RNA) where: Base-Base interactions energy: -610.252 where: short stacking energy: -259.936 Base-Backbone interact. energy: -0.417 local terms energy: -272.606128 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -79.748 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: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -837.940632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.940632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.940632 (E_RNA) where: Base-Base interactions energy: -575.400 where: short stacking energy: -244.426 Base-Backbone interact. energy: 2.216 local terms energy: -264.756768 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -74.952 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: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -797.792284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.792284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.792284 (E_RNA) where: Base-Base interactions energy: -561.767 where: short stacking energy: -240.998 Base-Backbone interact. energy: -0.645 local terms energy: -235.380602 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -68.231 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: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -769.341855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.341855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.341855 (E_RNA) where: Base-Base interactions energy: -540.537 where: short stacking energy: -227.555 Base-Backbone interact. energy: 1.019 local terms energy: -229.823654 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -59.003 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: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -775.292701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.292701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.292701 (E_RNA) where: Base-Base interactions energy: -538.377 where: short stacking energy: -241.143 Base-Backbone interact. energy: -0.024 local terms energy: -236.891887 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -70.239 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: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -661.634199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.634199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.634199 (E_RNA) where: Base-Base interactions energy: -435.862 where: short stacking energy: -204.960 Base-Backbone interact. energy: -0.939 local terms energy: -224.833253 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -52.502 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: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -523.705235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.705235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.705235 (E_RNA) where: Base-Base interactions energy: -350.120 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.145 local terms energy: -173.440893 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -26.942 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: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -580.386174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.386174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.386174 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -159.613 Base-Backbone interact. energy: -1.111 local terms energy: -187.959005 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -38.083 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: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -479.980861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.980861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.980861 (E_RNA) where: Base-Base interactions energy: -292.370 where: short stacking energy: -149.614 Base-Backbone interact. energy: 1.780 local terms energy: -189.390992 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -25.712 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: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -307.987563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.987563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.987563 (E_RNA) where: Base-Base interactions energy: -156.613 where: short stacking energy: -101.836 Base-Backbone interact. energy: -1.008 local terms energy: -150.366583 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 0.000 (S_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: 499 Temperature: 0.900000 Total energy: -885.547090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.547090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.547090 (E_RNA) where: Base-Base interactions energy: -604.422 where: short stacking energy: -267.513 Base-Backbone interact. energy: 0.266 local terms energy: -281.390878 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -77.290 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: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -849.138503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.138503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.138503 (E_RNA) where: Base-Base interactions energy: -580.017 where: short stacking energy: -258.815 Base-Backbone interact. energy: -0.846 local terms energy: -268.275311 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -78.501 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: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -811.165269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.165269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.165269 (E_RNA) where: Base-Base interactions energy: -567.274 where: short stacking energy: -235.598 Base-Backbone interact. energy: -1.578 local terms energy: -242.313074 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -71.857 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: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -791.190064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.190064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.190064 (E_RNA) where: Base-Base interactions energy: -543.621 where: short stacking energy: -245.484 Base-Backbone interact. energy: -1.231 local terms energy: -246.338069 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -73.700 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: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -769.163606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.163606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.163606 (E_RNA) where: Base-Base interactions energy: -553.313 where: short stacking energy: -227.985 Base-Backbone interact. energy: -0.228 local terms energy: -215.622888 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -58.783 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: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -668.850133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.850133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.850133 (E_RNA) where: Base-Base interactions energy: -440.300 where: short stacking energy: -184.842 Base-Backbone interact. energy: -1.197 local terms energy: -227.353364 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -56.613 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: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -546.227602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.227602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.227602 (E_RNA) where: Base-Base interactions energy: -349.576 where: short stacking energy: -146.646 Base-Backbone interact. energy: -1.987 local terms energy: -194.664369 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -44.171 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -31.862 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: 8, replica: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -542.472226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.472226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.472226 (E_RNA) where: Base-Base interactions energy: -350.068 where: short stacking energy: -144.819 Base-Backbone interact. energy: 0.141 local terms energy: -192.545363 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -38.649 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: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -495.427762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.427762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.427762 (E_RNA) where: Base-Base interactions energy: -299.612 where: short stacking energy: -149.222 Base-Backbone interact. energy: -0.705 local terms energy: -195.110523 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -32.168 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: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -306.057993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.057993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.057993 (E_RNA) where: Base-Base interactions energy: -157.746 where: short stacking energy: -87.641 Base-Backbone interact. energy: 2.256 local terms energy: -150.567268 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: 0.535 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: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -888.619621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.619621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.619621 (E_RNA) where: Base-Base interactions energy: -608.827 where: short stacking energy: -264.839 Base-Backbone interact. energy: -0.738 local terms energy: -279.054859 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -80.724 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: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -839.897668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.897668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.897668 (E_RNA) where: Base-Base interactions energy: -586.481 where: short stacking energy: -253.695 Base-Backbone interact. energy: -1.242 local terms energy: -252.174188 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -36.087 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: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -793.083220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.083220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.083220 (E_RNA) where: Base-Base interactions energy: -553.292 where: short stacking energy: -235.219 Base-Backbone interact. energy: -0.108 local terms energy: -239.683430 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -66.823 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: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -784.729878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.729878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.729878 (E_RNA) where: Base-Base interactions energy: -554.488 where: short stacking energy: -221.387 Base-Backbone interact. energy: -3.189 local terms energy: -227.052845 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -67.785 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: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -755.280738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.280738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.280738 (E_RNA) where: Base-Base interactions energy: -518.364 where: short stacking energy: -219.515 Base-Backbone interact. energy: -0.248 local terms energy: -236.668157 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -66.870 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: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -682.178127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.178127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.178127 (E_RNA) where: Base-Base interactions energy: -446.278 where: short stacking energy: -205.950 Base-Backbone interact. energy: -1.044 local terms energy: -234.855594 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -60.570 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: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -581.058248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.058248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.058248 (E_RNA) where: Base-Base interactions energy: -372.293 where: short stacking energy: -170.231 Base-Backbone interact. energy: 1.583 local terms energy: -210.347873 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -43.236 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: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -543.880506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.880506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.880506 (E_RNA) where: Base-Base interactions energy: -338.768 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.812 local terms energy: -204.299742 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -43.341 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: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -470.152687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.152687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.152687 (E_RNA) where: Base-Base interactions energy: -297.964 where: short stacking energy: -141.526 Base-Backbone interact. energy: -0.329 local terms energy: -171.859933 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -24.145 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: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -315.055367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.055367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.055367 (E_RNA) where: Base-Base interactions energy: -166.788 where: short stacking energy: -85.554 Base-Backbone interact. energy: 0.419 local terms energy: -148.686648 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -8.012 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: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -889.836235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.836235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.836235 (E_RNA) where: Base-Base interactions energy: -616.553 where: short stacking energy: -270.264 Base-Backbone interact. energy: 1.350 local terms energy: -274.632955 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -83.175 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: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -839.004494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.004494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.004494 (E_RNA) where: Base-Base interactions energy: -589.062 where: short stacking energy: -247.736 Base-Backbone interact. energy: 0.415 local terms energy: -250.357527 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -70.072 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: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -794.072890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.072890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.072890 (E_RNA) where: Base-Base interactions energy: -541.699 where: short stacking energy: -236.161 Base-Backbone interact. energy: -0.427 local terms energy: -251.946468 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -70.126 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: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -794.612249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.612249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.612249 (E_RNA) where: Base-Base interactions energy: -538.255 where: short stacking energy: -239.676 Base-Backbone interact. energy: -0.886 local terms energy: -255.471072 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -58.556 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -67.813 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: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -781.463574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.463574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.463574 (E_RNA) where: Base-Base interactions energy: -535.836 where: short stacking energy: -221.869 Base-Backbone interact. energy: -0.534 local terms energy: -245.093330 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -67.336 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: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -688.157836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.157836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.157836 (E_RNA) where: Base-Base interactions energy: -453.226 where: short stacking energy: -211.349 Base-Backbone interact. energy: -1.224 local terms energy: -233.707787 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -58.282 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: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -541.623900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.623900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.623900 (E_RNA) where: Base-Base interactions energy: -362.534 where: short stacking energy: -150.245 Base-Backbone interact. energy: -1.329 local terms energy: -177.760725 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -28.282 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: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -542.901145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.901145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.901145 (E_RNA) where: Base-Base interactions energy: -353.255 where: short stacking energy: -157.267 Base-Backbone interact. energy: 0.085 local terms energy: -189.731280 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -41.565 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: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -460.626154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.626154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.626154 (E_RNA) where: Base-Base interactions energy: -308.013 where: short stacking energy: -137.806 Base-Backbone interact. energy: -0.645 local terms energy: -151.968048 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -19.596 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: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -293.852228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.852228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.852228 (E_RNA) where: Base-Base interactions energy: -143.418 where: short stacking energy: -88.449 Base-Backbone interact. energy: 1.683 local terms energy: -152.117243 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -15.757 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 31845859 moves confirmed later: 33805098 all moves confirmed: 65650957 percent of confirmed moves: 8.206370 current total energy: -832.386637 recalc. total energy: -832.386637 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 34773427 moves confirmed later: 37725747 all moves confirmed: 72499174 percent of confirmed moves: 9.062397 current total energy: -770.459813 recalc. total energy: -770.459813 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 56667958 moves confirmed later: 66104834 all moves confirmed: 122772792 percent of confirmed moves: 15.346599 current total energy: -747.019635 recalc. total energy: -747.019635 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 36126720 moves confirmed later: 39267594 all moves confirmed: 75394314 percent of confirmed moves: 9.424289 current total energy: -757.776163 recalc. total energy: -757.776163 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 41294773 moves confirmed later: 45847830 all moves confirmed: 87142603 percent of confirmed moves: 10.892825 current total energy: -688.865068 recalc. total energy: -688.865068 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 51536933 moves confirmed later: 59401929 all moves confirmed: 110938862 percent of confirmed moves: 13.867358 current total energy: -561.694084 recalc. total energy: -561.694084 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 70670846 moves confirmed later: 84400848 all moves confirmed: 155071694 percent of confirmed moves: 19.383962 current total energy: -448.426398 recalc. total energy: -448.426398 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 62887279 moves confirmed later: 74273160 all moves confirmed: 137160439 percent of confirmed moves: 17.145055 current total energy: -413.004875 recalc. total energy: -413.004875 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 58264127 moves confirmed later: 68289063 all moves confirmed: 126553190 percent of confirmed moves: 15.819149 current total energy: -368.332104 recalc. total energy: -368.332104 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 69788742 moves confirmed later: 83432738 all moves confirmed: 153221480 percent of confirmed moves: 19.152685 current total energy: -143.594907 recalc. total energy: -143.594907 out arg RESULTS//1/P1-d5ff493c_01 Time of doing 8000000 iterations: 9812.393 seconds